prompt string | completion string | split string | pair_id string | ranking_query_id string | ranking_member_index int64 | ranking_candidate_row_count int64 | ranking_candidate_parent_count int64 | retrieval_parent_rank int64 | retrieval_parent_context_index int64 | retrieval_parent_context_count int64 | task_id string | source_id string | retrieval_strategy string | query_record_id string | retrieval_record_id string | query_benchmark_row_id string | retrieval_benchmark_row_id string | query_molecule_identity_key string | retrieval_molecule_identity_key string | query_smiles string | retrieval_smiles string | query_condition_group string | retrieval_condition_group string | query_condition_scope string | retrieval_condition_scope string | query_condition_atoms list | retrieval_condition_atoms list | candidate_context_relation string | query_source_record_count int64 | retrieval_source_record_count int64 | query_agreement_fraction float64 | retrieval_agreement_fraction float64 | query_gold_Y int64 | retrieval_gold_Y int64 | ranking_balance_label string | query_geometry_value float64 | retrieval_geometry_value float64 | absolute_geometry_difference float64 | calibration_sample_standard_deviation float64 | target_distribution dict | canonical_endpoint_key string | assay_concept string | measurement_kind string | metadata dict | absolute_canonical_value_difference float64 | standardized_canonical_value_difference float64 | sd_logistic_similarity float64 | target_train_sample_standard_deviation float64 | target_a float64 | target_b float64 | label_mode string | binary_label int64 | is_decisive bool | morgan_tanimoto_similarity float64 | graph_a_position int64 | graph_b_position int64 | graph_offset int64 | representation string | pair_bucket_key string | query_parent_id string | retrieval_parent_id string | query_scaffold string | retrieval_scaffold string | query_evidence dict | retrieval_evidence dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CNC(=O)Oc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br</SMILES>
- Endpoint: efflux_ratio
- Known repo... | (A) | train | a35d2c164617823785f30dddd32a0c7e9eafe492fd73173a8a27af1c0f2b1f29 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:554531b6f93494b7c47bee6377085787afa763b7e882641f59d92cacd8ec158d | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:554531b6f93494b7c47bee6377085787afa763b7e882641f59d92cacd8ec158d | FSHJLZQAUQDGQC-UHFFFAOYSA-N | WLKPKWJBEUBAOG-NWSQWKLXSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CNC(=O)Oc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.30103 | 1.361728 | 0.060698 | 0.515662 | {
"nontransfer": 0.056098430999864224,
"transfer": 0.9439015690001358
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.060698 | 0.117709 | 0.943902 | 0.515662 | 0.943902 | 0.056098 | numeric_record_level_only | 1 | true | 0.062992 | 9 | 8 | 1 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | WLKPKWJBEUBAOG-NWSQWKLXSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.36172783602",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3617278360175928,
"aggregate_max": 1.3617278360175928,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CCO)c3)[C@@H]2O)c1</SMILES>
- Endpoint: efflux_ratio
- Known reporte... | (A) | train | 95377c848d78c413e1e6d916c9a8471dc29cfa01f7f87453e3720f623b60ac75 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:61b188d9ee3db07783506ed69c712fc31b2d2876c7cdc451029662cd4f0c92f7 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:61b188d9ee3db07783506ed69c712fc31b2d2876c7cdc451029662cd4f0c92f7 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | UAFFQIGZGPYEIP-GPXNEJASSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CCO)c3)[C@@H]2O)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.30103 | 1.50515 | 0.20412 | 0.515662 | {
"nontransfer": 0.48960328297596245,
"transfer": 0.5103967170240375
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.20412 | 0.395841 | 0.510397 | 0.515662 | 0.510397 | 0.489603 | numeric_record_level_only | 1 | false | 0.056911 | 15 | 8 | 7 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | UAFFQIGZGPYEIP-GPXNEJASSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.50514997832",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.505149978319906,
"aggregate_max": 1.505149978319906,
"a... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CO)c3)[C@@H]2O)c1</SMILES>
- Endpoint: efflux_ratio
- Known reported... | (A) | train | d6b8f2f6079ef0aac518faa5f6b324ec6eb0bcb1b5df1375f1092f9b2c805f83 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:503d945e658cd1cf040f457a07fe6aadafb5a931a197e802df7a1d902ac210ab | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:503d945e658cd1cf040f457a07fe6aadafb5a931a197e802df7a1d902ac210ab | FSHJLZQAUQDGQC-UHFFFAOYSA-N | GDDUFVNKGWWPLA-GIWBLDEGSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CO)c3)[C@@H]2O)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.30103 | 1.230449 | 0.070581 | 0.515662 | {
"nontransfer": 0.06715391911787472,
"transfer": 0.9328460808821253
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.070581 | 0.136875 | 0.932846 | 0.515662 | 0.932846 | 0.067154 | numeric_record_level_only | 1 | true | 0.057851 | 17 | 8 | 9 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | GDDUFVNKGWWPLA-GIWBLDEGSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.23044892138",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2304489213782739,
"aggregate_max": 1.2304489213782739,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1</SMILES>
- Endpoint: efflux_ratio
- Known reported measureme... | (A) | train | 1221b75bbc9a91ae19554a627347465e7e67f2a040d9cebeabe2e22eb360edf5 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:ee2bceca5008bdef8010427fb5b07fb39b432c56e9c3b08fe0123e2cdd8acc0e | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:ee2bceca5008bdef8010427fb5b07fb39b432c56e9c3b08fe0123e2cdd8acc0e | FSHJLZQAUQDGQC-UHFFFAOYSA-N | BCHBFHFXBPRLMV-FCHUYYIVSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.30103 | 1.255273 | 0.045757 | 0.515662 | {
"nontransfer": 0.04258864213420488,
"transfer": 0.9574113578657951
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.045757 | 0.088735 | 0.957411 | 0.515662 | 0.957411 | 0.042589 | numeric_record_level_only | 1 | true | 0.071429 | 4 | 8 | 17 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | BCHBFHFXBPRLMV-FCHUYYIVSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | c1ccc(CCCCNCc2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.2552725051",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.255272505103306,
"aggregate_max": 1.255272505103306,
"ag... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O</SMILES>
- Endpoint: efflux_ratio
-... | (A) | train | 75b3b50f9f006719f6752bd06d98a12542ea1b5917a3c6fdd156d369f7bff8a8 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | JYNDAPHZRSRSGI-KAHNYGAISA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.30103 | 1.278754 | 0.022276 | 0.515662 | {
"nontransfer": 0.02743802746602486,
"transfer": 0.9725619725339751
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.022276 | 0.0432 | 0.972562 | 0.515662 | 0.972562 | 0.027438 | numeric_record_level_only | 1 | true | 0.058824 | 7 | 8 | 20 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | JYNDAPHZRSRSGI-KAHNYGAISA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=C1NC(Cc2cccc(CC3CC(NCc4ccccc4)CS(=O)(=O)C3)c2)CO1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.27875360095",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2787536009528289,
"aggregate_max": 1.2787536009528289,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>S=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1</SMILES>
- Endpoint: efflux_ratio
- Known ... | (B) | train | 287bd4abf194ef8a4293567437fd36833cf59c7748a8eefd9be13588433644a9 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:c0f656e05e418bb51b47a129a67a5c7491d907fcf1e2d04a3ebb9193323f27be | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:c0f656e05e418bb51b47a129a67a5c7491d907fcf1e2d04a3ebb9193323f27be | FSHJLZQAUQDGQC-UHFFFAOYSA-N | KNJJZAKWOYNCRI-UHFFFAOYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | S=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 1.755875 | 0.454845 | 0.515662 | {
"nontransfer": 0.992002543060819,
"transfer": 0.007997456939180957
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.454845 | 0.88206 | 0.007997 | 0.515662 | 0.007997 | 0.992003 | numeric_record_level_only | 0 | true | 0.614458 | 10 | 8 | 2 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | KNJJZAKWOYNCRI-UHFFFAOYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | S=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.75587485567",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.7558748556724915,
"aggregate_max": 1.7558748556724915,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CN1CCC(C)(C)c2cc3c(cc21)[Se]c1cc2c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)C(C)(C)CC[N+]=2C</SMILES>
- Endpoint: efflux_ratio
- ... | (B) | train | d1cf9c9878bee29222bc4698fbdc6131100883cf1c5ea3aec6cecb90cfd9427a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:780b0424ee6169ab682cc68f66015c4d741368a744184c229d0d338299f9c4c8 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:780b0424ee6169ab682cc68f66015c4d741368a744184c229d0d338299f9c4c8 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | OSFVZIVSEXOTSX-UHFFFAOYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CN1CCC(C)(C)c2cc3c(cc21)[Se]c1cc2c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)C(C)(C)CC[N+]=2C | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 1.556303 | 0.255273 | 0.515662 | {
"nontransfer": 0.7211926036342142,
"transfer": 0.27880739636578583
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.255273 | 0.495039 | 0.278807 | 0.515662 | 0.278807 | 0.721193 | numeric_record_level_only | 0 | true | 0.538462 | 11 | 8 | 3 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | OSFVZIVSEXOTSX-UHFFFAOYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=C(c1ccc(C2=c3cc4c(cc3[Se]c3cc5c(cc32)CCCN5)=[NH+]CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.55630250077",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.5563025007672873,
"aggregate_max": 1.5563025007672873,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O</SMILES>
- Endpoint: efflux_ratio
- Known reported ... | (B) | train | 10e569c216772a983b6a6b8ce8a351773b7136cc2ea3a10f0b5e343f1cd3183f | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:839af789941b1b704d26de68668f6ea5375d059fd49ee4b47bfb6536083b0243 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:839af789941b1b704d26de68668f6ea5375d059fd49ee4b47bfb6536083b0243 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | COSNLASPZRJXQX-USZFVNFHSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CCCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.740363 | 0.560667 | 0.515662 | {
"nontransfer": 0.9989654661049403,
"transfer": 0.001034533895059715
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.560667 | 1.087277 | 0.001035 | 0.515662 | 0.001035 | 0.998965 | numeric_record_level_only | 0 | true | 0.056 | 12 | 8 | 4 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | COSNLASPZRJXQX-USZFVNFHSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.740362689494",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.7403626894942439,
"aggregate_max": 0.7403626894942439,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cccc(Br)c3)[C@@H]2O)c1</SMILES>
- Endpoint: efflux_ratio
- Known reported me... | (B) | train | 9d00bbad3d8204312fe98f502c4f2485edb42595498ce2da085e5ba70af4933f | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:6bc033f9e36e2bfbe788d4067a375a89eb9f2c5cc4308bae166b9b1d8ce79d2f | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:6bc033f9e36e2bfbe788d4067a375a89eb9f2c5cc4308bae166b9b1d8ce79d2f | FSHJLZQAUQDGQC-UHFFFAOYSA-N | BNQCGJHFIWENNV-HJNYFJLDSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cccc(Br)c3)[C@@H]2O)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.079181 | 1.221849 | 0.515662 | {
"nontransfer": 0.9999999972031274,
"transfer": 2.7968726004235207e-9
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 1.221849 | 2.369476 | 0 | 0.515662 | 0 | 1 | numeric_record_level_only | 0 | true | 0.060345 | 13 | 8 | 5 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | BNQCGJHFIWENNV-HJNYFJLDSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.0791812460476",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.07918124604762482,
"aggregate_max": 0.07918124604762482... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=O)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2</SMILES>
- Endpoint: efflux_ratio
- ... | (B) | train | 5dd79d5b7e83cc7a0967f81594abd78909a376df12f5534e2683b6ae7222b647 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:42e86d4b5142e0dce399aaa6e8ee05dda086b0e215700ced34187bb19089924c | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:42e86d4b5142e0dce399aaa6e8ee05dda086b0e215700ced34187bb19089924c | FSHJLZQAUQDGQC-UHFFFAOYSA-N | NOWWWDMCHYVHPH-UHFFFAOYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=O)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 1.681241 | 0.380211 | 0.515662 | {
"nontransfer": 0.9668584982155305,
"transfer": 0.03314150178446948
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.380211 | 0.737327 | 0.033142 | 0.515662 | 0.033142 | 0.966858 | numeric_record_level_only | 0 | true | 0.858974 | 14 | 8 | 6 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | NOWWWDMCHYVHPH-UHFFFAOYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.68124123738",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.6812412373755872,
"aggregate_max": 1.6812412373755872,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)cc3)[C@@H]2O)c1</SMILES>
- Endpoint: efflux_ratio
- Known reported mea... | (B) | train | 0bb3a3764a554c8a4ac53a660198fd87e8ec42952eba1422789ea4dac1f727de | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:8bd4cb49d6a6fd03d25ba8d6428142ee9ea750018b7cecadc07412d21038090d | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:8bd4cb49d6a6fd03d25ba8d6428142ee9ea750018b7cecadc07412d21038090d | FSHJLZQAUQDGQC-UHFFFAOYSA-N | YJFRNEHCLIEELY-HJNYFJLDSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)cc3)[C@@H]2O)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.623249 | 0.677781 | 0.515662 | {
"nontransfer": 0.9998931413510956,
"transfer": 0.00010685864890434113
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.677781 | 1.31439 | 0.000107 | 0.515662 | 0.000107 | 0.999893 | numeric_record_level_only | 0 | true | 0.06087 | 16 | 8 | 8 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | YJFRNEHCLIEELY-HJNYFJLDSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.623249290398",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.6232492903979004,
"aggregate_max": 0.6232492903979004,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O</SMILES>
- Endpoint: efflux_ratio
- Known reported m... | (B) | train | e17c906c97a936f63cb8c4baf5d278e06ee14cebb74575dd26b020e28a8c1cef | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:cfa7f07d10144916658cc7100a64a380b0e04019e1ba13000715d3c06ed07f57 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:cfa7f07d10144916658cc7100a64a380b0e04019e1ba13000715d3c06ed07f57 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | HAEKBOJDTPQZDQ-CUYJMHBOSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.643453 | 0.657577 | 0.515662 | {
"nontransfer": 0.9998418963449611,
"transfer": 0.00015810365503892055
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.657577 | 1.27521 | 0.000158 | 0.515662 | 0.000158 | 0.999842 | numeric_record_level_only | 0 | true | 0.056911 | 18 | 8 | 10 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | HAEKBOJDTPQZDQ-CUYJMHBOSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.643452676486",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.6434526764861874,
"aggregate_max": 0.6434526764861874,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1</SMILES>
- Endpoint: efflux_ratio
- Known reported... | (B) | train | d51d7998f2888ffac71fef2874df713c89e97b3e03e6b1c1163453e4e04984fd | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:a81ae8676a9d4ceaf6dcfb4e0ef3c69d9509198730ba26b1024ae1d58ce1895d | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:a81ae8676a9d4ceaf6dcfb4e0ef3c69d9509198730ba26b1024ae1d58ce1895d | FSHJLZQAUQDGQC-UHFFFAOYSA-N | RWFVYPSAMVBVLR-CBQOVEMMSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.477121 | 0.823909 | 0.515662 | {
"nontransfer": 0.9999937172225835,
"transfer": 0.000006282777416528752
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.823909 | 1.597769 | 0.000006 | 0.515662 | 0.000006 | 0.999994 | numeric_record_level_only | 0 | true | 0.058824 | 19 | 8 | 11 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | RWFVYPSAMVBVLR-CBQOVEMMSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.47712125472",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.47712125471966244,
"aggregate_max": 0.47712125471966244,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O</SMILES>
- Endpoint: efflux_ratio
- Known reported me... | (B) | train | a1066f9644b8281812a45c7100c7ad25316d35eb448af2b32dc364c5ad0f71b9 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:680dce991039fde36ff046e06eb8ae979f99f765b57b4ce5a91f06e32e5a4aa8 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:680dce991039fde36ff046e06eb8ae979f99f765b57b4ce5a91f06e32e5a4aa8 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | BYTGAALBWBYPIF-GPXNEJASSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.491362 | 0.809668 | 0.515662 | {
"nontransfer": 0.9999917189598091,
"transfer": 0.000008281040190851226
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.809668 | 1.570153 | 0.000008 | 0.515662 | 0.000008 | 0.999992 | numeric_record_level_only | 0 | true | 0.058333 | 20 | 8 | 12 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | BYTGAALBWBYPIF-GPXNEJASSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.491361693834",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.4913616938342727,
"aggregate_max": 0.4913616938342727,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>O=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1</SMILES>
- Endpoint: efflux_ratio
- Known ... | (B) | train | fd73b48b27d55d336229aec933c60289ee3cd403d5e7044eddf59e69c7725163 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:57fd73c1f51e3807a507703c1a25b4ad999813550c130cb41480323ba74fd540 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:57fd73c1f51e3807a507703c1a25b4ad999813550c130cb41480323ba74fd540 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | FPTQTBWLPVVZJB-UHFFFAOYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | O=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 1.568202 | 0.267172 | 0.515662 | {
"nontransfer": 0.7651529541436342,
"transfer": 0.23484704585636584
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.267172 | 0.518114 | 0.234847 | 0.515662 | 0.234847 | 0.765153 | numeric_record_level_only | 0 | true | 0.516854 | 0 | 8 | 13 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | FPTQTBWLPVVZJB-UHFFFAOYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.56820172407",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.568201724066995,
"aggregate_max": 1.568201724066995,
"a... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12</SMILES>
- Endpoint: efflux_ratio
- Known reported measurement: 5.1
- Tra... | (B) | train | 1d7d19785510bd8fff65dc9312f716399643ffb6c3b3e1795892ca9ed4b21313 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:bd79921bd419a47638ebec255d5991b7ec96258526a5758a889bfab87a203152 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:bd79921bd419a47638ebec255d5991b7ec96258526a5758a889bfab87a203152 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | GPKJTRJOBQGKQK-UHFFFAOYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 (P-gp overexpressing) cell monolayers bidirectional transport assay",
"perturbation=P-glycoprotein (P-gp) overexpression in MDCK-MDR1 cells",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.70757 | 0.59346 | 0.515662 | {
"nontransfer": 0.9994520068949162,
"transfer": 0.0005479931050838046
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.59346 | 1.15087 | 0.000548 | 0.515662 | 0.000548 | 0.999452 | numeric_record_level_only | 0 | true | 0.042017 | 1 | 8 | 14 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | GPKJTRJOBQGKQK-UHFFFAOYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | c1ccc2nc3ccccc3cc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.707570176098",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.7075701760979364,
"aggregate_max": 0.7075701760979364,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1</SMILES>
- Endpoint: efflux_ratio
- Known repor... | (B) | train | 7ca2b2e581f0107beefedd6a51260513ace6bc7d3b0a3dd21289fd19175c7e99 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:afd867889244cdc2fc9f8f9b18b126a95d7965eec990bfb823c0a3ddd5973b87 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:afd867889244cdc2fc9f8f9b18b126a95d7965eec990bfb823c0a3ddd5973b87 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | YHCNHDIDECZSCA-AGHHOFFYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.322219 | 0.978811 | 0.515662 | {
"nontransfer": 0.9999996884283693,
"transfer": 3.1157163066318483e-7
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.978811 | 1.898164 | 0 | 0.515662 | 0 | 1 | numeric_record_level_only | 0 | true | 0.058824 | 2 | 8 | 15 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | YHCNHDIDECZSCA-AGHHOFFYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.322219294734",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.3222192947339193,
"aggregate_max": 0.3222192947339193,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1</SMILES>
- Endpoint: efflux_ratio
- Known reported... | (B) | train | 2000a7d819a6a0112ab322aacceb98aff9be2a3c48f910be8856e29de360f6db | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:f79e27389fa90b3b6b474fc528e596381a0c0a95f5a7a53e00ac5c31f6c05246 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:f79e27389fa90b3b6b474fc528e596381a0c0a95f5a7a53e00ac5c31f6c05246 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | RNOAOAWBMHREKO-QFIPXVFZSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.539076 | 0.761954 | 0.515662 | {
"nontransfer": 0.9999791102208925,
"transfer": 0.000020889779107560384
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.761954 | 1.477623 | 0.000021 | 0.515662 | 0.000021 | 0.999979 | numeric_record_level_only | 0 | true | 0.090909 | 3 | 8 | 16 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | RNOAOAWBMHREKO-QFIPXVFZSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | c1ccc(Oc2ccc(-c3cc4n(n3)C(C3CCNCC3)CCN4)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.539076098793",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.5390760987927766,
"aggregate_max": 0.5390760987927766,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CN1CCC(C)(C)c2cc3c(cc21)[Se]c1cc2c(cc1=C3c1ccc(C(=S)N3CCCCC3)s1)C(C)(C)CC[N+]=2C</SMILES>
- Endpoint: efflux_ratio
- ... | (B) | train | 3d380fd78dff56afdb5d179a75a928bf12cc6fdf2cf9e816b9a048e72871d37f | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:f2b2eec3e2e99a5ff12c5bb3e556cf39c0d475c0c2b95d17a853c712c124d6cb | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:f2b2eec3e2e99a5ff12c5bb3e556cf39c0d475c0c2b95d17a853c712c124d6cb | FSHJLZQAUQDGQC-UHFFFAOYSA-N | FWZCXWUFOCWFMO-UHFFFAOYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | CN1CCC(C)(C)c2cc3c(cc21)[Se]c1cc2c(cc1=C3c1ccc(C(=S)N3CCCCC3)s1)C(C)(C)CC[N+]=2C | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.60206 | 0.69897 | 0.515662 | {
"nontransfer": 0.9999291455076106,
"transfer": 0.00007085449238941509
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.69897 | 1.355481 | 0.000071 | 0.515662 | 0.000071 | 0.999929 | numeric_record_level_only | 0 | true | 0.635294 | 5 | 8 | 18 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | FWZCXWUFOCWFMO-UHFFFAOYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3cc5c(cc32)CCCN5)=[NH+]CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.602059991328",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.6020599913279624,
"aggregate_max": 0.6020599913279624,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1</SMILES>
- Endpoint: efflux_ratio
- Known reported measurement: 2.... | (B) | train | 3d28be1a1b24bd2c98fa6f29b1c10ba0b0dea8f9d3e86bfe176d8a56a2e54a98 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:608d83973c28b63bba4267aea7217a9a72eaba72708db9153de05219d72ecec6 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:608d83973c28b63bba4267aea7217a9a72eaba72708db9153de05219d72ecec6 | FSHJLZQAUQDGQC-UHFFFAOYSA-N | NMDDEXFRYBASBH-UHFFFAOYSA-N | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 (P-gp overexpressing) cell monolayers bidirectional transport assay",
"perturbation=P-glycoprotein (P-gp) overexpression in MDCK-MDR1 cells",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.30103 | 0.380211 | 0.920819 | 0.515662 | {
"nontransfer": 0.9999990406649417,
"transfer": 9.593350582740204e-7
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.920819 | 1.785702 | 0.000001 | 0.515662 | 0.000001 | 0.999999 | numeric_record_level_only | 0 | true | 0.088496 | 6 | 8 | 19 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | FSHJLZQAUQDGQC-UHFFFAOYSA-N | NMDDEXFRYBASBH-UHFFFAOYSA-N | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | c1ccc2c(Nc3ccc(N4CCNCC4)cc3)c3ccccc3nc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.380211241712",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.38021124171160603,
"aggregate_max": 0.38021124171160603,... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2</SMILES>
- Endpoint: efflux_ratio
- ... | (A) | train | 78001f9de80006e133ef4456e6ef4be5b9825e6ea1d8d73e4027cd1c9c93da07 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:2c87c7ebd5d0ed7cc63abac67967a4ceef436679a8d97118e3165cf57aabf002 | JYNDAPHZRSRSGI-KAHNYGAISA-N | FSHJLZQAUQDGQC-UHFFFAOYSA-N | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | C[N+]1=c2cc3c(cc2C(C)(C)CC1)=C(c1ccc(C(=S)N2CCCCC2)s1)c1cc2c4c(c1[Se]3)CCCN4CCC2 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.278754 | 1.30103 | 0.022276 | 0.515662 | {
"nontransfer": 0.02743802746602486,
"transfer": 0.9725619725339751
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.022276 | 0.0432 | 0.972562 | 0.515662 | 0.972562 | 0.027438 | numeric_record_level_only | 1 | true | 0.058824 | 8 | 7 | 1 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | JYNDAPHZRSRSGI-KAHNYGAISA-N | FSHJLZQAUQDGQC-UHFFFAOYSA-N | O=C1NC(Cc2cccc(CC3CC(NCc4ccccc4)CS(=O)(=O)C3)c2)CO1 | S=C(c1ccc(C2=c3cc4c(cc3[Se]c3c2cc2c5c3CCCN5CCC2)=[NH+]CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.27875360095",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2787536009528289,
"aggregate_max": 1.2787536009528289,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.30102999566",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3010299956639813,
"aggregate_max": 1.3010299956639813,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CNC(=O)Oc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br</SMILES>
- Endpoint: efflux_ratio
- Known repo... | (A) | train | 9e4f13fdb00eb48de64bf2270e5106a4434697a5465396addf5911acf9bcda51 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:554531b6f93494b7c47bee6377085787afa763b7e882641f59d92cacd8ec158d | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:554531b6f93494b7c47bee6377085787afa763b7e882641f59d92cacd8ec158d | JYNDAPHZRSRSGI-KAHNYGAISA-N | WLKPKWJBEUBAOG-NWSQWKLXSA-N | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | CNC(=O)Oc1ccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc1Br | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.278754 | 1.361728 | 0.082974 | 0.515662 | {
"nontransfer": 0.083867876676889,
"transfer": 0.916132123323111
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.082974 | 0.160908 | 0.916132 | 0.515662 | 0.916132 | 0.083868 | numeric_record_level_only | 1 | true | 0.516854 | 9 | 7 | 2 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | JYNDAPHZRSRSGI-KAHNYGAISA-N | WLKPKWJBEUBAOG-NWSQWKLXSA-N | O=C1NC(Cc2cccc(CC3CC(NCc4ccccc4)CS(=O)(=O)C3)c2)CO1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.27875360095",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2787536009528289,
"aggregate_max": 1.2787536009528289,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.36172783602",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.3617278360175928,
"aggregate_max": 1.3617278360175928,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CO)c3)[C@@H]2O)c1</SMILES>
- Endpoint: efflux_ratio
- Known reported... | (A) | train | d21d6ef5b6192ec282284d403bb3dd8adeffd6eb181b40b7cc035fd6f508c6c0 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:503d945e658cd1cf040f457a07fe6aadafb5a931a197e802df7a1d902ac210ab | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:503d945e658cd1cf040f457a07fe6aadafb5a931a197e802df7a1d902ac210ab | JYNDAPHZRSRSGI-KAHNYGAISA-N | GDDUFVNKGWWPLA-GIWBLDEGSA-N | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)c(CO)c3)[C@@H]2O)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.278754 | 1.230449 | 0.048305 | 0.515662 | {
"nontransfer": 0.04464890850385406,
"transfer": 0.9553510914961459
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.048305 | 0.093675 | 0.955351 | 0.515662 | 0.955351 | 0.044649 | numeric_record_level_only | 1 | true | 0.684211 | 17 | 7 | 10 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | JYNDAPHZRSRSGI-KAHNYGAISA-N | GDDUFVNKGWWPLA-GIWBLDEGSA-N | O=C1NC(Cc2cccc(CC3CC(NCc4ccccc4)CS(=O)(=O)C3)c2)CO1 | O=S1(=O)CC(Cc2ccccc2)CC(NCc2ccccc2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.27875360095",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2787536009528289,
"aggregate_max": 1.2787536009528289,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.23044892138",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2304489213782739,
"aggregate_max": 1.2304489213782739,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1</SMILES>
- Endpoint: efflux_ratio
- Known reported measureme... | (A) | train | 6f3cccc0d0cf34ab71494744bea5f9a32b7676bae7ec99aa6ac5699970d68eb4 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:ee2bceca5008bdef8010427fb5b07fb39b432c56e9c3b08fe0123e2cdd8acc0e | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:ee2bceca5008bdef8010427fb5b07fb39b432c56e9c3b08fe0123e2cdd8acc0e | JYNDAPHZRSRSGI-KAHNYGAISA-N | BCHBFHFXBPRLMV-FCHUYYIVSA-N | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)C)c1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 1.278754 | 1.255273 | 0.023481 | 0.515662 | {
"nontransfer": 0.028068383297753297,
"transfer": 0.9719316167022467
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.023481 | 0.045536 | 0.971932 | 0.515662 | 0.971932 | 0.028068 | numeric_record_level_only | 1 | true | 0.237113 | 4 | 7 | 18 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | JYNDAPHZRSRSGI-KAHNYGAISA-N | BCHBFHFXBPRLMV-FCHUYYIVSA-N | O=C1NC(Cc2cccc(CC3CC(NCc4ccccc4)CS(=O)(=O)C3)c2)CO1 | c1ccc(CCCCNCc2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.27875360095",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2787536009528289,
"aggregate_max": 1.2787536009528289,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.2552725051",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.255272505103306,
"aggregate_max": 1.255272505103306,
"ag... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>S=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1</SMILES>
- Endpoint: efflux_ratio
- Known ... | (B) | train | 6ecf7b9a2cd5dff2c9160f374926587da9cb7eef007beb216092366f1d2e3c77 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:c0f656e05e418bb51b47a129a67a5c7491d907fcf1e2d04a3ebb9193323f27be | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:c0f656e05e418bb51b47a129a67a5c7491d907fcf1e2d04a3ebb9193323f27be | JYNDAPHZRSRSGI-KAHNYGAISA-N | KNJJZAKWOYNCRI-UHFFFAOYSA-N | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | S=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.278754 | 1.755875 | 0.477121 | 0.515662 | {
"nontransfer": 0.9947933489970785,
"transfer": 0.005206651002921524
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.477121 | 0.92526 | 0.005207 | 0.515662 | 0.005207 | 0.994793 | numeric_record_level_only | 0 | true | 0.063492 | 10 | 7 | 3 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | JYNDAPHZRSRSGI-KAHNYGAISA-N | KNJJZAKWOYNCRI-UHFFFAOYSA-N | O=C1NC(Cc2cccc(CC3CC(NCc4ccccc4)CS(=O)(=O)C3)c2)CO1 | S=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.27875360095",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2787536009528289,
"aggregate_max": 1.2787536009528289,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.75587485567",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.7558748556724915,
"aggregate_max": 1.7558748556724915,
... | |
You are comparing two molecule records selected from the same assay-compatibility bucket.
Their record-specific assay details may differ and are shown separately.
Molecule A (known measurement)
<SMILES>CN1CCC(C)(C)c2cc3c(cc21)[Se]c1cc2c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)C(C)(C)CC[N+]=2C</SMILES>
- Endpoint: efflux_ratio
- ... | (B) | train | 50cbcff61201fcd866e8700d56e7c04abc9ed06286ba3494883f47a5c668e199 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | balanced_bucket_circle | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:780b0424ee6169ab682cc68f66015c4d741368a744184c229d0d338299f9c4c8 | bbb_martins:3b0afe2728790231bddf9f8d9cd987bccc23539c9d24b4a546ef086e09516141 | bbb_martins:780b0424ee6169ab682cc68f66015c4d741368a744184c229d0d338299f9c4c8 | JYNDAPHZRSRSGI-KAHNYGAISA-N | OSFVZIVSEXOTSX-UHFFFAOYSA-N | CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O | CN1CCC(C)(C)c2cc3c(cc21)[Se]c1cc2c(cc1=C3c1ccc(C(=O)N3CCCCC3)s1)C(C)(C)CC[N+]=2C | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDR1-MDCK bidirectional transport assay",
"needs_more_context=no"
] | [
"endpoint_name=efflux_ratio",
"transporter_identifier=ABCB1",
"assay_system=MDCK-MDR1 cells, bidirectional transport (absorptive and secretory), 5×10−6 M dye, 4.3 mg/mL BSA",
"perturbation=P-gp inhibitor (unspecified in table)",
"qualifying_conditions=MDCK-MDR1 cell line overexpressing human P-glycoprotein ... | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 1.278754 | 1.556303 | 0.277549 | 0.515662 | {
"nontransfer": 0.7993731502101976,
"transfer": 0.2006268497898024
} | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_ratio | continuous | {
"calibration_sha256": "a2eb2268166dcfe57fa234ef295ddf4719509a8d5724479cbcebc44f4b0d5c6b",
"groups": {
"assay_concept": "efflux_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"log10(ratio)\",\"__unknown__\",\"ABCB1\",\"bidirectional_transport... | 0.277549 | 0.538238 | 0.200627 | 0.515662 | 0.200627 | 0.799373 | numeric_record_level_only | 0 | true | 0.076923 | 11 | 7 | 4 | indirect_record | ["efflux_transport","efflux_ratio","log10(ratio)","__unknown__","ABCB1","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | JYNDAPHZRSRSGI-KAHNYGAISA-N | OSFVZIVSEXOTSX-UHFFFAOYSA-N | O=C1NC(Cc2cccc(CC3CC(NCc4ccccc4)CS(=O)(=O)C3)c2)CO1 | O=C(c1ccc(C2=c3cc4c(cc3[Se]c3cc5c(cc32)CCCN5)=[NH+]CCC4)s1)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.27875360095",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.2787536009528289,
"aggregate_max": 1.2787536009528289,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.55630250077",
"display_unit_text": "log10(ratio)",
"display_transform_id": "log10.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.5563025007672873,
"aggregate_max": 1.5563025007672873,
... |
End of preview. Expand in Data Studio
BBB_Martins record-level transfer V19
This indirect-only dataset retains individual eligible numeric records from exact Stage-3 assay buckets with at least 20 proper-train parents. Each prompt shows A's and B's own assay details; only A shows measurement and result-bearing evidence. Validation is held out from source train; test uses the selected-gold validation scaffold universe. Rankings use 20 Morgan-nearest train parents.
- train rows: 171,363
- validation ranking rows: 3,800
- test ranking rows: 2,460
- target: train-SD sigmoid, center 0.4 SD, temperature 0.10
- training references: up to 24, balanced around 0.4 SD
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