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 | bucket_total_record_count int64 | bucket_train_record_count int64 | bucket_train_parent_count int64 | evaluation_regime string | calibration_scope string | logit_geometry_transform string | query_source_payload_json string | retrieval_source_payload_json string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1</SMILES>
- Assay system: MDR efflux assay in MDCK-MDR1 cell line, bidirectional transport
- Endpoint: efflux_... | (A) | train | a2ad5b13827df918cb583604128931493d56cadeb4a0b2707c33bb2d82625989 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:45d92919b682dbfe0aa058e333bc860f20ee213b96abc5ea698ed4b235aa73ce | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:45d92919b682dbfe0aa058e333bc860f20ee213b96abc5ea698ed4b235aa73ce | UDCRACJXCRXUNB-UHFFFAOYSA-N | NATXGJPPVHDYCP-HHHXNRCGSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR efflux assay in MDCK-MDR1 cell line, bidirectional transport",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.80618 | 0.237978 | 0.614738 | {
"nontransfer": 0.467848680825795,
"transfer": 0.532151319174205
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 2.7 | 0.387122 | 0.532151 | 0.614738 | 0.532151 | 0.467849 | mixed_v9_record_level | 1 | false | 0.150943 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | NATXGJPPVHDYCP-HHHXNRCGSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(Cc1ccccn1)N1CCC2(CC1)CN(C1CCc3cc(-c4ccncn4)ccc31)C2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.4,
"aggregate_max": 6.4,
"aggregate_q1": 6.4,
"aggregate_q3": 6.4
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR efflux assay in MDCK-MDR1 cell line, bidirectional transport","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Efflux ratio (BA/AB) = 6.4","extraction_id":"ext_1","global_identifier":"SMILES:11362668","interaction_conclusion":null,"measurem... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1</SMILES>
- Assay system: MDCK-MDR1 monolayers; [3H]digoxin (50 nM) as substrate; bidirectional transport measured
- Endpoint: efflux_... | (A) | train | c66686f3e90515a1dcb8277285bbaf817ad61040f5b51f7281d5c3c3159931e7 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:92638bffe0ace6b9e24c4ba98963339c996a34b9af5f65fc157908d90a9a848f | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:92638bffe0ace6b9e24c4ba98963339c996a34b9af5f65fc157908d90a9a848f | UDCRACJXCRXUNB-UHFFFAOYSA-N | BYBLEWFAAKGYCD-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 monolayers; [3H]digoxin (50 nM) as substrate; bidirectional transport measured",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.41162 | 0.156582 | 0.614738 | {
"nontransfer": 0.1895611896213648,
"transfer": 0.8104388103786352
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 1.12 | 0.254714 | 0.810439 | 0.614738 | 0.810439 | 0.189561 | mixed_v9_record_level | 1 | true | 0.091954 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | BYBLEWFAAKGYCD-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.58",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.58,
"aggregate_max": 2.58,
"aggregate_q1": 2.58,
"aggregate_q3": 2.58... | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 monolayers; [3H]digoxin (50 nM) as substrate; bidirectional transport measured","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Test compound at 5 µM; control efflux ratio 15.2","extraction_id":"ext_23","global_identifier":"SMILES:16... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_tran... | (A) | train | f9800e2775955a451fff9901fa7dbacf6ca5ed35cdf684e41e40a5ebc8e5b389 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:21b223b87973714695e5c1957577e15b2f190e9095439b47ffac9fb115bce74f | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:21b223b87973714695e5c1957577e15b2f190e9095439b47ffac9fb115bce74f | UDCRACJXCRXUNB-UHFFFAOYSA-N | BWAGOPAZDUZUSQ-OAHLLOKOSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"perturbation=MDR1 overexpression",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.69897 | 0.130768 | 0.614738 | {
"nontransfer": 0.1332205268037474,
"transfer": 0.8667794731962526
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 1.3 | 0.212722 | 0.866779 | 0.614738 | 0.866779 | 0.133221 | mixed_v9_record_level | 1 | true | 0.145833 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | BWAGOPAZDUZUSQ-OAHLLOKOSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1cc2c(OC3CCCNCC3)nc(-c3cn[nH]c3)cn2n1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "5",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp A2B = 59 × 10−6 cm/s; text states 'low MDR1 efflux'","extraction_id":"ext_4","global_identifier":"SMILES:610534","interaction_conclusion":"substrate"... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence t... | (A) | train | 87cddb2135d0f1896d230c8bdbd8c6ef62e4dcc9a315063f74cb654148627c75 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:10b12a831b2ea29e25e9601fa3ba2fdc4c70e55f08f6ec9d3b3e885400b27996 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:10b12a831b2ea29e25e9601fa3ba2fdc4c70e55f08f6ec9d3b3e885400b27996 | UDCRACJXCRXUNB-UHFFFAOYSA-N | DLWWAEZPTACWPK-XZWHSSHBSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.544068 | 0.024134 | 0.614738 | {
"nontransfer": 0.02640569686061578,
"transfer": 0.9735943031393842
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 0.2 | 0.039259 | 0.973594 | 0.614738 | 0.973594 | 0.026406 | mixed_v9_record_level | 1 | true | 0.095652 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | DLWWAEZPTACWPK-XZWHSSHBSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C1NC(CCNC2(c3ccccc3)CC2)Cc2cccc(c2)OCCCCOc2cc1ccn2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.5",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.5,
"aggregate_max": 3.5,
"aggregate_q1": 3.5,
"aggregate_q3": 3.5
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"P_AP-BL = 4.0 × 10^-6 cm/s","extraction_id":"ext_15","global_identifier":"SMILES:14160297","interaction_conclusion":"substrate","measurement_text":"3.5","... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCNC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transp... | (A) | train | 8ca41dfe1b8351e1678b6859da5eee14706418a385cc69e2218b0ad8e900da40 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:c4ab787a654377aceae8bb659dc1de5f0315f3a5bf1796f6acc37e990c7e6f7a | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:c4ab787a654377aceae8bb659dc1de5f0315f3a5bf1796f6acc37e990c7e6f7a | UDCRACJXCRXUNB-UHFFFAOYSA-N | LOEKJIKYSAMXPR-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CCNC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.431364 | 0.136838 | 0.614738 | {
"nontransfer": 0.1450403091470307,
"transfer": 0.8549596908529693
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 1 | 0.222596 | 0.85496 | 0.614738 | 0.85496 | 0.14504 | mixed_v9_record_level | 1 | true | 0.154639 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | LOEKJIKYSAMXPR-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(-c2c3c(nn2-c2ccccc2)CCCCO3)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.7,
"aggregate_max": 2.7,
"aggregate_q1": 2.7,
"aggregate_q3": 2.7
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.9,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"B:A/A:B ratio from Table in paragraph 17; authors conclude it is unlikely to be an MDR1 substrate.","extraction_id":"ext_2","global_identifier":"SMILES:638... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_trans... | (A) | train | 0307a473bb6c2202632cc687c86a3e69d8aca40638b723812b456b3bdd0694ad | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:29174bec6ba6b129e4a38f760de28b1882de9de07e0753a302aab9da21b418be | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:29174bec6ba6b129e4a38f760de28b1882de9de07e0753a302aab9da21b418be | UDCRACJXCRXUNB-UHFFFAOYSA-N | HFXYLGFAPGBQBC-CQSZACIVSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"perturbation=MDR1 overexpression",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.69897 | 0.130768 | 0.614738 | {
"nontransfer": 0.1332205268037474,
"transfer": 0.8667794731962526
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 1.3 | 0.212722 | 0.866779 | 0.614738 | 0.866779 | 0.133221 | mixed_v9_record_level | 1 | true | 0.132653 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | HFXYLGFAPGBQBC-CQSZACIVSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1cc2c(OC3CCCNC3)nc(-c3cn[nH]c3)cn2n1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "5",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp A2B = 96 × 10−6 cm/s","extraction_id":"ext_3","global_identifier":"SMILES:610533","interaction_conclusion":"substrate","measurement_text":"5","needs_... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_t... | (A) | train | e7a79c3a608f0ac798221644e06a7f628bfcdb947c07eac23c3b0bcda53699ba | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:fd692f70a5da1417c648e4d621c3fafdf4902483e0298a357abd11a0d8e580ca | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:fd692f70a5da1417c648e4d621c3fafdf4902483e0298a357abd11a0d8e580ca | UDCRACJXCRXUNB-UHFFFAOYSA-N | ONIZYHRXWWCZPM-OAQYLSRUSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"perturbation=MDR1-overexpressing MDCK cells",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.568202 | 0 | 0.614738 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 0 | 0 | 0.982014 | 0.614738 | 0.982014 | 0.017986 | mixed_v9_record_level | 1 | true | 0.068627 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | ONIZYHRXWWCZPM-OAQYLSRUSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C1NC=NC1(c1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Table 4, acetylene series. BA/AB efflux ratio=3.7. The authors describe all acetylene analogs as 'minimally effluxed' except for hydroxyl analogs 70 and 7... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(CC2c3cc(OCC(F)(F)F)c(OC)cc3CCN2CC(=O)NCc2cccnc2)cc1OC</SMILES>
- Assay system: MDCK-MDR1 monolayers bidirectional transport (apical-to-basolateral and basolateral-to-api... | (A) | train | fd5a59882098eb1d3c87e06fc609a83839f64f9c82eccb122b5265a55de832e6 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:9b89c0c028830b3b00871b283ed97da549ef1cb21baf05609437a66a4ecd4197 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:9b89c0c028830b3b00871b283ed97da549ef1cb21baf05609437a66a4ecd4197 | UDCRACJXCRXUNB-UHFFFAOYSA-N | KFNSZWWIIUHELF-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | COc1ccc(CC2c3cc(OCC(F)(F)F)c(OC)cc3CCN2CC(=O)NCc2cccnc2)cc1OC | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 monolayers bidirectional transport (apical-to-basolateral and basolateral-to-apical)",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.477121 | 0.09108 | 0.614738 | {
"nontransfer": 0.07457936603874615,
"transfer": 0.9254206339612538
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 0.7 | 0.148162 | 0.925421 | 0.614738 | 0.925421 | 0.074579 | mixed_v9_record_level | 1 | true | 0.109091 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | KFNSZWWIIUHELF-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(CN1CCc2ccccc2C1Cc1ccccc1)NCc1cccnc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "3",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3,
"aggregate_max": 3,
"aggregate_q1": 3,
"aggregate_q3": 3
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 monolayers bidirectional transport (apical-to-basolateral and basolateral-to-apical)","confidence":0.85,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Cells also express endogenous canine transporters; efflux ratio of 3.0 > 2.5 threshold, but authors... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(c1nnc(-c2ccc(-c3cn[nH]c3)c(F)c2F)s1)C1CC(C)(C)NC(C)(C)C1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectio... | (A) | train | f9aa97f0c44db9511305ab5e93499a5f54b1f8c25035780fd32df8d48aacf875 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:5c2171c9f30b6e0c057b650ef2b342e4498a1aca9ab4262da82978d4a06ec6f4 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:5c2171c9f30b6e0c057b650ef2b342e4498a1aca9ab4262da82978d4a06ec6f4 | UDCRACJXCRXUNB-UHFFFAOYSA-N | BFZCDCQYEVZVQV-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CN(c1nnc(-c2ccc(-c3cn[nH]c3)c(F)c2F)s1)C1CC(C)(C)NC(C)(C)C1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.568202 | 0.431364 | 0.136838 | 0.614738 | {
"nontransfer": 0.1450403091470307,
"transfer": 0.8549596908529693
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 1 | 0.222596 | 0.85496 | 0.614738 | 0.85496 | 0.14504 | mixed_v9_record_level | 1 | true | 0.095745 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | BFZCDCQYEVZVQV-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1cc(-c2nnc(NC3CCNCC3)s2)ccc1-c1cn[nH]c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.7,
"aggregate_max": 2.7,
"aggregate_q1": 2.7,
"aggregate_q3": 2.7
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp B→A = 8 × 10−6 cm/s, Papp A→B = 3 × 10−6 cm/s","extraction_id":"ext_1","global_identifier":"SMILES:8663453","interaction_conclusion":"substrate","mea... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5</SMILES>
- Assay system: MDCKmdr-1 bidirectional transport assay (Papp measurement)
- Endpoint: efflux_ratio
- Evidence ... | (B) | train | 80ad62408cab3907b8df606b4c83a76e6de591524142a6da83afe974f1186bb6 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:10dcab6ab2d37f64e402980aaebf67943eed517a36fbb9e3817b419eeddd176e | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:10dcab6ab2d37f64e402980aaebf67943eed517a36fbb9e3817b419eeddd176e | UDCRACJXCRXUNB-UHFFFAOYSA-N | BQJCRHHNABKAKU-KBQPJGBKSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCKmdr-1 bidirectional transport assay (Papp measurement)",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"perturbation=MDCK cells transfected with mdr-1 (mouse Abcb1a)",
"qualifying_conditions=mdr-1 overexpressing cell line",
"transporter_identifier=Abcb1b - ATP-de... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | -0.39794 | 0.966142 | 0.614738 | {
"nontransfer": 0.9999918405725743,
"transfer": 0.000008159427425659859
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 3.3 | 1.571633 | 0.000008 | 0.614738 | 0.000008 | 0.999992 | mixed_v9_record_level | 0 | true | 0.064516 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | BQJCRHHNABKAKU-KBQPJGBKSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.4,
"aggregate_max": 0.4,
"aggregate_q1": 0.4,
"aggregate_q3": 0.4
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCKmdr-1 bidirectional transport assay (Papp measurement)","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"In vivo AUCbrain/AUCblood ratio = 0.13 (microdialysis). Only MDCKmdr-1 cell model detected efflux; in vitro ratio higher than in vivo r... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transpor... | (B) | train | b1d08a39569192837661ea6dc3311c341e52de892f4ab7a75ecb0804196b7ffe | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:2b95dfa92fbd73a10d47e94ba9774c592ed05bffcd9c26d262c6d8cdc0f1b979 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:2b95dfa92fbd73a10d47e94ba9774c592ed05bffcd9c26d262c6d8cdc0f1b979 | UDCRACJXCRXUNB-UHFFFAOYSA-N | JYHSRMKXBAPFST-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | COc1nc(C(C)C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 1.071882 | 0.50368 | 0.614738 | {
"nontransfer": 0.9851298811047197,
"transfer": 0.014870118895280317
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 8.1 | 0.819342 | 0.01487 | 0.614738 | 0.01487 | 0.98513 | mixed_v9_record_level | 0 | true | 0.11 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | JYHSRMKXBAPFST-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1cncc(-c2cnc3sc(N4CCCCC4)nn23)c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "11.8",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 11.8,
"aggregate_max": 11.8,
"aggregate_q1": 11.8,
"aggregate_q3": 11.8... | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Efflux ratio (BA/AB) = 11.8; high intrinsic permeability (MDCK-LE Papp AB = 9.9e-6 cm/s) mitigates impact on oral bioavailability.","extraction_id":"ext_1... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1</SMILES>
- Assay system: MDCK-MDR1 cell monolayers, bidirectional t... | (B) | train | 0bf060fa9bb6f063d1e1e348ba67fb8d2376d7c19718206cdb5d4351888b288e | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:1b7ddbc10f5064e2d13ca87a29ce1b977262a93eff18c4a0d43852d593e60c2c | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:1b7ddbc10f5064e2d13ca87a29ce1b977262a93eff18c4a0d43852d593e60c2c | UDCRACJXCRXUNB-UHFFFAOYSA-N | QWAXKHKRTORLEM-UGJKXSETSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 cell monolayers, bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 1.633468 | 1.065267 | 0.614738 | {
"nontransfer": 0.999998373055314,
"transfer": 0.0000016269446859903338
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 39.3 | 1.732881 | 0.000002 | 0.614738 | 0.000002 | 0.999998 | mixed_v9_record_level | 0 | true | 0.091667 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | QWAXKHKRTORLEM-UGJKXSETSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(CNC(=O)c1ccc2ccccc2n1)NC(CCN1CCC2CCCCC2C1)Cc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "43",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 43,
"aggregate_max": 43,
"aggregate_q1": 43,
"aggregate_q3": 43
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 cell monolayers, bidirectional transport assay","confidence":0.99,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Efflux index (EI) = P(B-A)/P(A-B) = 19.9 / 0.463 = 43.0. The high efflux indicates P-gp substrate.","extraction_id":"ext_9","global_ident... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Nc1nccc2c(Br)cc3cc(C(=O)O)ccc3c12</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay at 5 µM concentration
- Endpoint: efflux_ratio
- Evidence type: bidirectional_... | (B) | train | cf9a0d69615ee370924b79e4fdd322ecddfb6f0880d41e397e7a291dff774694 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:3bed0953e29e2872886d1a45145253aa0e33a67e3fb69f535726a20d17fbedf6 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:3bed0953e29e2872886d1a45145253aa0e33a67e3fb69f535726a20d17fbedf6 | UDCRACJXCRXUNB-UHFFFAOYSA-N | SNTFBMJZDZCZRU-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Nc1nccc2c(Br)cc3cc(C(=O)O)ccc3c12 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay at 5 µM concentration",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | -0.69897 | 1.267172 | 0.614738 | {
"nontransfer": 0.9999999390501729,
"transfer": 6.094982704821427e-8
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 3.5 | 2.061321 | 0 | 0.614738 | 0 | 1 | mixed_v9_record_level | 0 | true | 0.097561 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | SNTFBMJZDZCZRU-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc2c(c1)ccc1ccncc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.2",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.2,
"aggregate_max": 0.2,
"aggregate_q1": 0.2,
"aggregate_q3": 0.2
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay at 5 µM concentration","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp A-B = 57 × 10^-6 cm/s, Papp B-A = 14 × 10^-6 cm/s; recovery rate 96%","extraction_id":"ext_1","global_identifier":"SMILES:18362... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_tran... | (B) | train | 0e9b16b001b51980e4a6905e44bf19dc12b2e95d26431fd991d01b4e35e6d73d | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:8f6906a8797a8863dd11520b59e89e3e85a3bd47fb36eda48fdf01e572cd7363 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:8f6906a8797a8863dd11520b59e89e3e85a3bd47fb36eda48fdf01e572cd7363 | UDCRACJXCRXUNB-UHFFFAOYSA-N | JMVZIJPOVHYPOC-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 0.20412 | 0.364082 | 0.614738 | {
"nontransfer": 0.8724231549019494,
"transfer": 0.12757684509805062
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 2.1 | 0.592256 | 0.127577 | 0.614738 | 0.127577 | 0.872423 | mixed_v9_record_level | 0 | true | 0.126316 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | JMVZIJPOVHYPOC-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=c1ccn(Cc2ccc(-c3cn[nH]c3)cn2)c2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.6",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.6,
"aggregate_max": 1.6,
"aggregate_q1": 1.6,
"aggregate_q3": 1.6
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.75,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"MDR1a value not defined in paper; ratio without inhibitor assumed","extraction_id":"ext_8","global_identifier":"SMILES:16561736","interaction_conclusion":... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(NO)C(c1ccc(-c2ncccn2)cc1)c1ccccc1F</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transport
- Inter... | (B) | train | d0c1f77bbf2f8107b9b00e247f93f1db071ab828890a65a763a96bc73e05f189 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:591f3a14193223a7b0190220f415be0f128be41d5e21858f6be65fb80e1f5b95 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:591f3a14193223a7b0190220f415be0f128be41d5e21858f6be65fb80e1f5b95 | UDCRACJXCRXUNB-UHFFFAOYSA-N | YSZMJCICKWAAGT-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | O=C(NO)C(c1ccc(-c2ncccn2)cc1)c1ccccc1F | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 0.041393 | 0.526809 | 0.614738 | {
"nontransfer": 0.989744753103185,
"transfer": 0.01025524689681496
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 2.6 | 0.856966 | 0.010255 | 0.614738 | 0.010255 | 0.989745 | mixed_v9_record_level | 0 | true | 0.096386 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | YSZMJCICKWAAGT-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(Cc2ccc(-c3ncccn3)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.1",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.1,
"aggregate_max": 1.1,
"aggregate_q1": 1.1,
"aggregate_q3": 1.1
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.9,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":null,"extraction_id":"ext_17","global_identifier":"SMILES:19465800","interaction_conclusion":"non_substrate","measurement_text":"1.1","needs_more_context":f... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1</SMILES>
- Assay system: MDCK-MDR1 (Mdr1a) bidirectional transport assay at 5 µM
- Endpoint: efflux_ratio
- Evidence type: bidi... | (B) | train | 4c2a8c282a986fe8c3840f48d2677072a99d50a3d05afb7189125dcb35374009 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:02a95ed740375d17c6a530d8f343413f7899299bc9437a7412d606cb94d0537c | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:02a95ed740375d17c6a530d8f343413f7899299bc9437a7412d606cb94d0537c | UDCRACJXCRXUNB-UHFFFAOYSA-N | JSGSJYJTCKBGQP-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 (Mdr1a) bidirectional transport assay at 5 µM",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 2.045323 | 1.477121 | 0.614738 | {
"nontransfer": 0.9999999979967312,
"transfer": 2.003268748624481e-9
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 107.3 | 2.402849 | 0 | 0.614738 | 0 | 1 | mixed_v9_record_level | 0 | true | 0.075269 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | JSGSJYJTCKBGQP-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1cc(-c2n[nH]cc2-c2ccc(N3CCC4(CCOCC4)C3)cc2)ccn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "111",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 111,
"aggregate_max": 111,
"aggregate_q1": 111,
"aggregate_q3": 111
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 (Mdr1a) bidirectional transport assay at 5 µM","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Caco-2 ER 1.4","extraction_id":"ext_2","global_identifier":"SMILES:13314899","interaction_conclusion":"substrate","measurement_text":"111"... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidir... | (B) | train | 4213b39d5135b6033f442514a94afa1c73b7d0c47bde99271b6cd5d96994bbd2 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:deb99d507774d414da3a14b8c7194345505d5389edeaf6b0c5aa347ee06fb7fd | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:deb99d507774d414da3a14b8c7194345505d5389edeaf6b0c5aa347ee06fb7fd | UDCRACJXCRXUNB-UHFFFAOYSA-N | ABWQSANXEMWPFY-KZNAEPCWSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 0.322219 | 0.245982 | 0.614738 | {
"nontransfer": 0.5003554625827693,
"transfer": 0.4996445374172307
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 1.6 | 0.400142 | 0.499645 | 0.614738 | 0.499645 | 0.500355 | mixed_v9_record_level | 0 | false | 0.102273 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | ABWQSANXEMWPFY-KZNAEPCWSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(C2CC2c2ccc(-c3ncccn3)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.1",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.1,
"aggregate_max": 2.1,
"aggregate_q1": 2.1,
"aggregate_q3": 2.1
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp(A to B) = 114 nm/s; Effective efflux ratio (EER) defined as B to A / A to B; threshold: EER <2 suggests unlikely P-gp substrate, EER >4 suggests subs... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1</SMILES>
- Assay system: MDCK-MDR1 (MDR1-MDCKI) cell monolayers, bidirectional transport assay
- Endpoint: efflux... | (B) | train | 73fdfd8023db09fad34156a10f82c43a1bdded9ae93595a6c23f82561b68e91f | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:2e983b86b88d3a184fd67cd00685b1dfd65f8bc6ce1b23a6624d5172b3b47997 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:2e983b86b88d3a184fd67cd00685b1dfd65f8bc6ce1b23a6624d5172b3b47997 | UDCRACJXCRXUNB-UHFFFAOYSA-N | LHNIIDJUOCFXAP-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 (MDR1-MDCKI) cell monolayers, bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"perturbation=GF120918 (P-gp inhibitor)",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 1.431364 | 0.863162 | 0.614738 | {
"nontransfer": 0.9999564321280533,
"transfer": 0.0000435678719467267
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 23.3 | 1.404115 | 0.000044 | 0.614738 | 0.000044 | 0.999956 | mixed_v9_record_level | 0 | true | 0.103774 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | LHNIIDJUOCFXAP-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1cc(-c2nc(N3CCOCC3)c3sc(CN4CCNCC4)cc3n2)c2cn[nH]c2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "27",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 27,
"aggregate_max": 27,
"aggregate_q1": 27,
"aggregate_q3": 27
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 (MDR1-MDCKI) cell monolayers, bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp A-to-B 1.4±0.2, B-to-A 37±5.4 (x10^-6 cm/s); efflux ratio reduced to 1.5±0.1 in presence of GF120918","extraction_id":"... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>c1ccc(-n2ccnn2)cc1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transport
- Extra details: AB Papp 57... | (B) | train | 4e9a84d7f78d0d1310796d06adf7e4ff3ebca496c499fbd7b596aa242ad8c1c0 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:053050515a8a244a2aa2ed1a04be5e26d0cdab414d3ccd41370f13de3c3c7a2e | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:053050515a8a244a2aa2ed1a04be5e26d0cdab414d3ccd41370f13de3c3c7a2e | UDCRACJXCRXUNB-UHFFFAOYSA-N | KINVSCCCUSCXTA-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | c1ccc(-n2ccnn2)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.568202 | 0 | 0.568202 | 0.614738 | {
"nontransfer": 0.9947433809808791,
"transfer": 0.005256619019120841
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | efflux_transport | continuous | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase A... | 2.7 | 0.9243 | 0.005257 | 0.614738 | 0.005257 | 0.994743 | mixed_v9_record_level | 0 | true | 0.072464 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | KINVSCCCUSCXTA-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(-n2ccnn2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.98,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp 57 × 10–6 cm/s, BA Papp 59 × 10–6 cm/s; ER 1.0","extraction_id":"ext_1","global_identifier":"SMILES:22318082","interaction_conclusion":"non_substr... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Evidence type: pharmacological_inhibition
- Extra details: NE at 10 µM... | (A) | train | dcdeefc86f0c21b5defe476bd7a8634720d3808d9b79ada5e2a6b65c11f7df61 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:741516a16827d70e1fee20ee628f53eb9d5c6613b459f6e0e4324b5045d07a3e | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:741516a16827d70e1fee20ee628f53eb9d5c6613b459f6e0e4324b5045d07a3e | GAOBZQMITCXOQU-UHFFFAOYSA-N | OBHZKLMMGCQBOS-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"evidence_type=pharmacological_inhibition",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=efflux-transporter inhibition status"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"evidence_type=pharmacological_inhibition",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=efflux-transporter inhibition status"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.1430531170614071,
"transfer": 0.8569468829385929
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_transport | binary | {
"calibration_sha256": "e6d4995eb604aaad8328412b979c01271192862b2e8c321c3d02a38960f803f1",
"groups": {
"assay_concept": "efflux_transport",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_binary.v1\"... | 0 | null | 0.856947 | null | 0.856947 | 0.143053 | mixed_v9_record_level | 1 | true | 0.666667 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | OBHZKLMMGCQBOS-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 33 | 31 | 31 | id | train_only_exact_bucket.v23 | identity | {"assay_system":"calcein AM assay in A2780 Adr cells","confidence":0.95,"endpoint_name":null,"evidence_type":"pharmacological_inhibition","extra_details":"NE at 10 µM, no effect","extraction_id":"ext_42","global_identifier":"SMILES:11206617","interaction_conclusion":"non_inhibitor","measurement_text":null,"needs_more_c... | {"assay_system":"calcein AM assay in A2780 Adr cells","confidence":0.95,"endpoint_name":null,"evidence_type":"pharmacological_inhibition","extra_details":"NE at 10 µM, no effect","extraction_id":"ext_54","global_identifier":"SMILES:14746113","interaction_conclusion":"non_inhibitor","measurement_text":null,"needs_more_c... |
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BBB V23.1: efflux_transport
Exact efflux_transport row filter of pinned BBB V23 revision d49645551057f0dfc562dd7bf2ef7d77ff975a6f. Prompts, targets, candidate order, and split membership are unchanged. The complete parent calibration artifact is retained. V23 has no test split.
- train rows: 351,910
- validation ranking rows: 12,115
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