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 | level string | level_family string | query_source_row_uid string | retrieval_source_row_uid string | upstream_pair_bucket_key string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CCCC3)cc2)c1C</SMILES>
- Assay system: Caco-2 assay
- Endpoint: efflux_or_secretory_transport
- Extra details: Caco-2 assay indicates lack of P‐... | (B) | train | 9f1fa3645d705cb1fe7ade5d0ebcd65fd0c85e9f9f58674d671a6d22aa44f855 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:7ce12fe6407e535ffdd45658484f6b8cc4851be58d4b125d794354e7d6a866c8 | bioavailability_ma:0c9fca69a3d6fbf71d1f9f1b43bfaf75273c13e09393a36312412ea488650f37 | bioavailability_ma:7ce12fe6407e535ffdd45658484f6b8cc4851be58d4b125d794354e7d6a866c8 | bioavailability_ma:0c9fca69a3d6fbf71d1f9f1b43bfaf75273c13e09393a36312412ea488650f37 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZOXVZGMDTDJVFL-ZVHZXABRSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CCCC3)cc2)c1C | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=23",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.065217 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZOXVZGMDTDJVFL-ZVHZXABRSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | C(#CC1CCCC1)c1ccc(-n2cccn2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "P‐ratio (BL‐to‐AP / AP‐to‐BL) ≈ 1.5–2.6",
"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":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "not a substrate for P-gp",
"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,
"aggregat... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport assay","confidence":0.93,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport measured after 2 h with 0.8 mM zolmitriptan; n=4.","extraction_id":"ext_21","global_identifier":"SMILES:1728358","intestinal_site":null,"measurement_text":"P‐ratio (BL‐to‐A... | {"assay_system":"Caco-2 assay","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Caco-2 assay indicates lack of P‐gp mediated efflux.","extraction_id":"ext_1","global_identifier":"SMILES:77593","intestinal_site":null,"measurement_text":"not a substrate for P-gp","molecule_name":"23","pa... | L5 | gut_wall_efflux_intestinal_metabolism | sr_433bd88aef6140bc99e8ec3277a97947 | sr_324aff2717974dd18eaf25550e11e4e7 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1</SMILES>
- Assay system: Caco-2 cell transport study
- Endpoint: efflux_or_secretory_transport
- Extra details: Qualitative observ... | (B) | train | 8845b60b3f901a1bc66cdde436efd469709f9c98fdc34a9445127c0287081151 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:29a9eeebba4fff05d5e10e133b9b8f722cec67976adef6508189bcb1c7df2846 | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:29a9eeebba4fff05d5e10e133b9b8f722cec67976adef6508189bcb1c7df2846 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | OBTVYILXIRNVAP-UHFFFAOYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | COc1ccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nimodipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nimodipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 cell transport study",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=1d",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.075 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | OBTVYILXIRNVAP-UHFFFAOYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | c1ccc(Oc2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 17.22 ± 3.20 nmol cm^-2 / 2 h (217 % of control); BL‐to‐AP 8.19 ± 0.04 nmol cm^-2 / 2 h (45 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_reco... | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nimodipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nimodipine inhibition of P‐gp markedly increased net absorption of zolmitriptan.","extraction_id":"ext_9","global_identifier":"SMILES:1728358","intestinal_site... | {"assay_system":"Caco-2 cell transport study","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Qualitative observation that P-gp does not mediate transport of 1d in Caco-2 monolayers.","extraction_id":"ext_5","global_identifier":"SMILES:2305490","intestinal_site":null,"measurement_text... | L5 | gut_wall_efflux_intestinal_metabolism | sr_672b147b7357443186b95b25e9f49ba4 | sr_e4ef45ca8b574601aa3145309494b336 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1</SMILES>
- Assay system: Caco-2 transport assay (AP→BL and BL→AP directions)
- Endpoint: efflux_or_secretory_transport
- Extra details: The same C... | (B) | train | df6c2312c1f45d6d3cd7961eb3bc982b74d9e9293a59224dc95179600e246c2d | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:9cacf927d23ebf031911302f86f403bc980ef62efece7db1bb2b2119396b4534 | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:9cacf927d23ebf031911302f86f403bc980ef62efece7db1bb2b2119396b4534 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | LUKBXSAWLPMMSZ-OWOJBTEDSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nimodipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nimodipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 transport assay (AP→BL and BL→AP directions)",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=trans-Resveratrol",
"Transporter or enzyme=P-glycoprotein/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.064516 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | LUKBXSAWLPMMSZ-OWOJBTEDSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | C(=Cc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 17.22 ± 3.20 nmol cm^-2 / 2 h (217 % of control); BL‐to‐AP 8.19 ± 0.04 nmol cm^-2 / 2 h (45 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_reco... | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nimodipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nimodipine inhibition of P‐gp markedly increased net absorption of zolmitriptan.","extraction_id":"ext_9","global_identifier":"SMILES:1728358","intestinal_site... | {"assay_system":"Caco-2 transport assay (AP→BL and BL→AP directions)","confidence":0.94,"endpoint_name":"efflux_or_secretory_transport","extra_details":"The same Caco‐2 cell monolayer model that expresses P‐gp and MRPs was used; lack of transport in the basolateral‐to‐apical direction indicated no P‐gp substrate activi... | L5 | gut_wall_efflux_intestinal_metabolism | sr_672b147b7357443186b95b25e9f49ba4 | sr_a72b5cffc5064be9881889df5ad90074 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2</SMILES>
- Assay system: Caco-2 cell uptake assay
- Endpoint: ... | (B) | train | a1abb503bc796b2b5ec8c49e3f360683c76094e72345164869ca9c5706507ecf | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:6b152af1f72a91d4e5072312d567b0bab6cda2f8b3e621337e88a591866210b4 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:6b152af1f72a91d4e5072312d567b0bab6cda2f8b3e621337e88a591866210b4 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | RWLOGRLTDKDANT-TYIYNAFKSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 cell uptake assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=ARV-825",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.073529 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | RWLOGRLTDKDANT-TYIYNAFKSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOc4ccc(NC(=O)CC5N=C(c6ccccc6)c6ccsc6-n6cnnc65)cc4)c3C2=O)C(=O)N1 | {
"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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport mediated by passive diffusion and P‐gp; efflux considered a limiting factor for oral bioavailability.","extraction_id":"ext_26","global_identifier":"SMILES:1728358","intestinal_s... | {"assay_system":"Caco-2 cell uptake assay","confidence":0.98,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Cell uptake assay indicated lack of P-gp mediated efflux for ARV-825.","extraction_id":"ext_1","global_identifier":"SMILES:2911370","intestinal_site":null,"measurement_text":null,"molecule_name"... | L5 | gut_wall_efflux_intestinal_metabolism | sr_35cd1be6db8747b38308e0ad8fc58ff4 | sr_82f75aa6431a4a03957ea59dbd0fa2d2 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(CC(C)N)cc1</SMILES>
- Assay system: Caco-2 bidirectional transport
- Endpoint: efflux_or_secretory_transport
- Known source measurement: not a substrate for P‐gp‐mediate... | (B) | train | 0af88bc48e2d255215c86888a4355bfaed8c18cda3874e4aab820fd297824ad6 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:9351f446cdf1c3d39115b8cf8b33856f1710c0f027dd636660851b37a2858c0b | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:9351f446cdf1c3d39115b8cf8b33856f1710c0f027dd636660851b37a2858c0b | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | NEGYEDYHPHMHGK-UHFFFAOYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | COc1ccc(CC(C)N)cc1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nimodipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nimodipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=p-MA",
"Qualifying conditions=tested with P‐gp inhibitors PSC‐833 and GF120918",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.111111 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | NEGYEDYHPHMHGK-UHFFFAOYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 17.22 ± 3.20 nmol cm^-2 / 2 h (217 % of control); BL‐to‐AP 8.19 ± 0.04 nmol cm^-2 / 2 h (45 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_reco... | {
"aggregation_method": "individual_record",
"display_measurement_text": "not a substrate for P‐gp‐mediated efflux",
"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"... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nimodipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nimodipine inhibition of P‐gp markedly increased net absorption of zolmitriptan.","extraction_id":"ext_9","global_identifier":"SMILES:1728358","intestinal_site... | {"assay_system":"Caco-2 bidirectional transport","confidence":0.95,"endpoint_name":"efflux_or_secretory_transport","extra_details":null,"extraction_id":"ext_22","global_identifier":"SMILES:2255939","intestinal_site":null,"measurement_text":"not a substrate for P‐gp‐mediated efflux","molecule_name":"p-MA","paragraph_idx... | L5 | gut_wall_efflux_intestinal_metabolism | sr_672b147b7357443186b95b25e9f49ba4 | sr_28d9b3feae844fe18d903ec1866a131b | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4</SMILES>
- Assay system: Caco-2 cells co‐incubated with R123 (fluorescent P‐gp substrate)
- Endpoint: efflux_or... | (B) | train | bfddfa8bc6d44a72ac6d54ebfc4b22dc1263744c448a48b366cb92b6a6343372 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:cb41cf5da17a665ae08afb46926c111b50fcc14496b401faa30b08d481f7f607 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:cb41cf5da17a665ae08afb46926c111b50fcc14496b401faa30b08d481f7f607 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZQGMLVQZBIKKMP-NNWCWBAJSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 cells co‐incubated with R123 (fluorescent P‐gp substrate)",
"Endpoint=efflux_or_secretory_transport",
"Intestinal site=apical membrane",
"Molecule name=5,6,7,8-tetrahydroxy-4'-methoxychalcone",
"Qualifying conditions=co‐incubation with DEART at experimental concentration",
"Transporte... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.090909 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZQGMLVQZBIKKMP-NNWCWBAJSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C1CC2CCCC3CCC4OC(O1)C32O4 | {
"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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "inhibited R123 efflux similarly to verapamil (qualitative)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport mediated by passive diffusion and P‐gp; efflux considered a limiting factor for oral bioavailability.","extraction_id":"ext_26","global_identifier":"SMILES:1728358","intestinal_s... | {"assay_system":"Caco-2 cells co‐incubated with R123 (fluorescent P‐gp substrate)","confidence":0.94,"endpoint_name":"efflux_or_secretory_transport","extra_details":"DEART reduced the efflux ratio of R123, indicating inhibition of P‐gp‐mediated transport.","extraction_id":"ext_31","global_identifier":"SMILES:2483111","... | L5 | gut_wall_efflux_intestinal_metabolism | sr_35cd1be6db8747b38308e0ad8fc58ff4 | sr_2d578be65afa49b0894ab211d201e9e3 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3</SMILES>
- Assay system: Caco-2 bidirectional transport
- Endpoint: efflux_or_secretory_transport
- Extra details: WIN-55... | (B) | train | 0d5ba298fc6addcd62d678d8fb8c241f1fe0436a8e8eab76dedf18546853b01d | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:356db407dceb5bf12246050eca6f66184d17cd02078d434f4db3d1bc119b1260 | bioavailability_ma:5f614a6655012b40f8756db11a063cbabb43d0c6390171a7de041b964d1d328c | bioavailability_ma:356db407dceb5bf12246050eca6f66184d17cd02078d434f4db3d1bc119b1260 | bioavailability_ma:5f614a6655012b40f8756db11a063cbabb43d0c6390171a7de041b964d1d328c | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | HQVHOQAKMCMIIM-HXUWFJFHSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM verapamil added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM verapamil, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=WIN-55,212-2",
"Qualifying conditions=5 µM concentration in Caco-2 monolayers",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.134831 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | HQVHOQAKMCMIIM-HXUWFJFHSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C(c1cccc2ccccc12)c1cn2c3c(cccc13)OCC2CN1CCOCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 9.86 ± 0.87 nmol cm^-2 / 2 h (124 % of control); BL‐to‐AP 17.01 ± 0.92 nmol cm^-2 / 2 h (94 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_reco... | {
"aggregation_method": "individual_record",
"display_measurement_text": "not identified as substrate of P-gp in Caco-2 transport assay",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max"... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM verapamil added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Verapamil is a typical P‐gp inhibitor; increase in absorptive flux indicates P‐gp‐mediated efflux of zolmitriptan.","extraction_id":"ext_7","global_identifier":... | {"assay_system":"Caco-2 bidirectional transport","confidence":0.98,"endpoint_name":"efflux_or_secretory_transport","extra_details":"WIN-55,212-2 was identified as a possible P-gp inhibitor in the activity range of verapamil.","extraction_id":"ext_53","global_identifier":"SMILES:2611659","intestinal_site":null,"measurem... | L5 | gut_wall_efflux_intestinal_metabolism | sr_88f54bbfb00c42a3971f0bc6b5ec916d | sr_f3e688ac85ae443f8b54dce58148ba16 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C</SMILES>
- Assay system: polarised CaCo... | (B) | train | e35db9124fb9628bac19b43e0d06daba942c3e09868878fb0e1b143b1cb05d8d | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:7ce12fe6407e535ffdd45658484f6b8cc4851be58d4b125d794354e7d6a866c8 | bioavailability_ma:66390cea8d9f3f115ec025ddd078f1e202ebe887587f8e0d42b267f8913916ba | bioavailability_ma:7ce12fe6407e535ffdd45658484f6b8cc4851be58d4b125d794354e7d6a866c8 | bioavailability_ma:66390cea8d9f3f115ec025ddd078f1e202ebe887587f8e0d42b267f8913916ba | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | YZBLFMPOMVTDJY-LSGXYNIPSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=polarised CaCo‐2 cell bidirectional transport assay",
"Endpoint=efflux_or_secretory_transport",
"Intestinal site=apical membrane",
"Molecule name=MOX",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.063492 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | YZBLFMPOMVTDJY-LSGXYNIPSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | N=C1CCOC2(C1)CC1CC(CC=CCCC=CC=C3COC4CC=CC(C(=O)O1)C34)O2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "P‐ratio (BL‐to‐AP / AP‐to‐BL) ≈ 1.5–2.6",
"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":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "No apical transport observed",
"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,
"aggr... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport assay","confidence":0.93,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport measured after 2 h with 0.8 mM zolmitriptan; n=4.","extraction_id":"ext_21","global_identifier":"SMILES:1728358","intestinal_site":null,"measurement_text":"P‐ratio (BL‐to‐A... | {"assay_system":"polarised CaCo‐2 cell bidirectional transport assay","confidence":0.88,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Compared to ivermectin which shows active transport.","extraction_id":"ext_24","global_identifier":"SMILES:1857187","intestinal_site":"apical membrane","measurement_te... | L5 | gut_wall_efflux_intestinal_metabolism | sr_433bd88aef6140bc99e8ec3277a97947 | sr_eca5efb4daf04620aa17b282c9e224de | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1(C)[C@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl</SMILES>
- Assay system: Caco-2 cells and MDCK-MDR1 cells (P‐gp overexpressing)
- Endpoint: efflux_or_secretory_transport... | (B) | train | a07b63f435c971ece04f59404a3601aacd65f78801773c1a1f2d41f8eb912bf8 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:1dfdd425fe65b4a49224a3fe0dc0c74a128ec469f6dc1c014d90d167ad54d24f | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:1dfdd425fe65b4a49224a3fe0dc0c74a128ec469f6dc1c014d90d167ad54d24f | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | RLLPVAHGXHCWKJ-HKUYNNGSSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CC1(C)[C@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nifedipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nifedipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 cells and MDCK-MDR1 cells (P‐gp overexpressing)",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=cis-permethrin",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.108434 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | RLLPVAHGXHCWKJ-HKUYNNGSSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 12.85 ± 0.87 nmol cm^-2 / 2 h (162 % of control); BL‐to‐AP 12.52 ± 0.17 nmol cm^-2 / 2 h (69 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_rec... | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nifedipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nifedipine is a P‐gp inhibitor; the marked reduction in efflux confirms P‐gp‐mediated transport.","extraction_id":"ext_8","global_identifier":"SMILES:1728358",... | {"assay_system":"Caco-2 cells and MDCK-MDR1 cells (P‐gp overexpressing)","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Qualitative observation; no decrease in uptake in P‐gp overexpressing cells","extraction_id":"ext_33","global_identifier":"SMILES:848781","intestinal_site":null,"me... | L5 | gut_wall_efflux_intestinal_metabolism | sr_753f6372e5e84b21bfd62875c1fa025d | sr_e5b46fe923a949b483621894119a9453 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@@H](C)C2</SMILES>
- Assay system: Caco‐2 bidirectional transport assay
- Endpoint: efflux_or_secretory_transport
- Extra d... | (B) | train | b38eef0e9aeaf0d468408805e923f374c0029fe2d3c8020f1e96c3f9d31ae14c | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:01a67bd72386dd241708f44110e5104613e3f3be78babb72bd7b2e8a908c874e | bioavailability_ma:26596d9c8add73d54dec114412feafd3a9c938c4d0891b284cbc1965b88fe6e6 | bioavailability_ma:01a67bd72386dd241708f44110e5104613e3f3be78babb72bd7b2e8a908c874e | bioavailability_ma:26596d9c8add73d54dec114412feafd3a9c938c4d0891b284cbc1965b88fe6e6 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | YEFOAORQXAOVJQ-RKNYENMMSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@@H](C)C2 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport with inhibitor study",
"Endpoint=efflux_or_secretory_transport",
"Intestinal site=apical membrane",
"Molecule name=zolmitriptan",
"Qualifying conditions=Inhibited by verapamil, nifedipine, nimodipine",
"Transporter or enzyme=P-glycoprotein (ABCB1)"
] | [
"Assay system=Caco‐2 bidirectional transport assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=schisandrol A",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.093333 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | YEFOAORQXAOVJQ-RKNYENMMSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | c1ccc2c(c1)CCCCc1ccccc1-2 | {
"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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport with inhibitor study","confidence":0.94,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Na+‐H+ exchanger inhibition increased absorption, indicating additional transport involvement.","extraction_id":"ext_2","global_identifier":"SMILES:1728358","intestina... | {"assay_system":"Caco‐2 bidirectional transport assay","confidence":0.94,"endpoint_name":"efflux_or_secretory_transport","extra_details":"transport study indicated lack of P‐gp mediated efflux","extraction_id":"ext_7","global_identifier":"SMILES:2160141","intestinal_site":null,"measurement_text":null,"molecule_name":"s... | L5 | gut_wall_efflux_intestinal_metabolism | sr_61455d06268f4afa9c0ac8cfdb3c6b13 | sr_2a9d0d6ccc4140c7809ca7ea872ae98f | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1</SMILES>
- Assay system: Caco-2 CLEFF9 cell bidirectional transport assay
- Endpoint: efflux_or_secretory_transport
- Extra details: No P‐gp in... | (B) | train | 1b907ee556d819e5c3660078b9f52734520be3d6e4df26848b5e7444aad25c13 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:bffd4b494a5a38341d278c63701608f0334fed060c4be55d5ce7c4192138f598 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:bffd4b494a5a38341d278c63701608f0334fed060c4be55d5ce7c4192138f598 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | CXOFVDLJLONNDW-UHFFFAOYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nifedipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nifedipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 CLEFF9 cell bidirectional transport assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=phenytoin",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.095238 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | CXOFVDLJLONNDW-UHFFFAOYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 12.85 ± 0.87 nmol cm^-2 / 2 h (162 % of control); BL‐to‐AP 12.52 ± 0.17 nmol cm^-2 / 2 h (69 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_rec... | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nifedipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nifedipine is a P‐gp inhibitor; the marked reduction in efflux confirms P‐gp‐mediated transport.","extraction_id":"ext_8","global_identifier":"SMILES:1728358",... | {"assay_system":"Caco-2 CLEFF9 cell bidirectional transport assay","confidence":0.94,"endpoint_name":"efflux_or_secretory_transport","extra_details":"No P‐gp involvement detected despite prior suggestions.","extraction_id":"ext_56","global_identifier":"SMILES:3809557","intestinal_site":null,"measurement_text":null,"mol... | L5 | gut_wall_efflux_intestinal_metabolism | sr_753f6372e5e84b21bfd62875c1fa025d | sr_334a83b2157842479744c01d4ea12529 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C</SMILES>
- ... | (B) | train | 73d44b24e878d9501da91fa4b6f1fdcc379e455562a8dec503befa619ed1a843 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:678fe6c7e91cca7f1620d23cfa91ec38dc885815ae09bb7c19863d3e6dd117fb | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:678fe6c7e91cca7f1620d23cfa91ec38dc885815ae09bb7c19863d3e6dd117fb | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | XVZNFAAFLPHWPJ-LPJXRXTRSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nimodipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nimodipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional permeability assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=T-13",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.090226 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | XVZNFAAFLPHWPJ-LPJXRXTRSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 17.22 ± 3.20 nmol cm^-2 / 2 h (217 % of control); BL‐to‐AP 8.19 ± 0.04 nmol cm^-2 / 2 h (45 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_reco... | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nimodipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nimodipine inhibition of P‐gp markedly increased net absorption of zolmitriptan.","extraction_id":"ext_9","global_identifier":"SMILES:1728358","intestinal_site... | {"assay_system":"Caco-2 bidirectional permeability assay","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"enhanced A-to-B transport observed","extraction_id":"ext_26","global_identifier":"SMILES:2052542","intestinal_site":null,"measurement_text":null,"molecule_name":"T-13","paragraph_... | L5 | gut_wall_efflux_intestinal_metabolism | sr_672b147b7357443186b95b25e9f49ba4 | sr_c49c491f900c40999c0a90c1cee28583 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1</SMILES>
- Assay system: Caco-2 bidirectional transport
- Endpoint: efflux_or_secretory_transport
- Molecule name: diclofensine
- Qualifyin... | (B) | train | 8299ef2fec4aee4f6a8fd403100eb6db52d2b902bd2ef77898e3a02021b39ee4 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:4ced70e69ca4fce59788f50b61d4f628e5016b3684e5faa686a01e41cf2ebc00 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:4ced70e69ca4fce59788f50b61d4f628e5016b3684e5faa686a01e41cf2ebc00 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZJDCGVDEEHWEIG-UHFFFAOYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nifedipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nifedipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=diclofensine",
"Qualifying conditions=tested alone and with verapamil; no change in ER observed",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.0875 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZJDCGVDEEHWEIG-UHFFFAOYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | c1ccc(C2CNCc3ccccc32)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 12.85 ± 0.87 nmol cm^-2 / 2 h (162 % of control); BL‐to‐AP 12.52 ± 0.17 nmol cm^-2 / 2 h (69 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_rec... | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nifedipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nifedipine is a P‐gp inhibitor; the marked reduction in efflux confirms P‐gp‐mediated transport.","extraction_id":"ext_8","global_identifier":"SMILES:1728358",... | {"assay_system":"Caco-2 bidirectional transport","confidence":0.93,"endpoint_name":"efflux_or_secretory_transport","extra_details":null,"extraction_id":"ext_40","global_identifier":"SMILES:2330790","intestinal_site":null,"measurement_text":null,"molecule_name":"diclofensine","paragraph_idx":64,"pmid":"25637762","qualif... | L5 | gut_wall_efflux_intestinal_metabolism | sr_753f6372e5e84b21bfd62875c1fa025d | sr_f911599a89f1477e86a672fb298d8c34 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN[C@@H](C)[C@@H](O)c1ccccc1</SMILES>
- Assay system: Caco-2 bidirectional transport
- Endpoint: efflux_or_secretory_transport
- Known source measurement: not a substrate for P‐... | (B) | train | b6fbf0d05ba5e3cd7675e1850d5fede26436e56d916d3f8f992c8ced61914b6c | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:2201508fc59a576ca3c780e2d05f80c835d08be7d13a9364f879aa9531018240 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:2201508fc59a576ca3c780e2d05f80c835d08be7d13a9364f879aa9531018240 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | KWGRBVOPPLSCSI-WCBMZHEXSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CN[C@@H](C)[C@@H](O)c1ccccc1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=pseudoephedrine",
"Qualifying conditions=tested with P‐gp inhibitors PSC‐833 and GF120918",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.061538 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | KWGRBVOPPLSCSI-WCBMZHEXSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | 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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "not a substrate for P‐gp‐mediated efflux",
"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"... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport mediated by passive diffusion and P‐gp; efflux considered a limiting factor for oral bioavailability.","extraction_id":"ext_26","global_identifier":"SMILES:1728358","intestinal_s... | {"assay_system":"Caco-2 bidirectional transport","confidence":0.95,"endpoint_name":"efflux_or_secretory_transport","extra_details":null,"extraction_id":"ext_20","global_identifier":"SMILES:1840169","intestinal_site":null,"measurement_text":"not a substrate for P‐gp‐mediated efflux","molecule_name":"pseudoephedrine","pa... | L5 | gut_wall_efflux_intestinal_metabolism | sr_35cd1be6db8747b38308e0ad8fc58ff4 | sr_6337f28584bd453c84f58c5d3663fe29 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(CC(=O)O)C(=N)N</SMILES>
- Assay system: Caco-2 bidirectional permeability assay
- Endpoint: efflux_or_secretory_transport
- Extra details: The study also notes that multidrug... | (B) | train | 85dd8c751f3bd8869aba7052f30c35c81b26d04a53382f4f572669f3ef70b97f | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:356db407dceb5bf12246050eca6f66184d17cd02078d434f4db3d1bc119b1260 | bioavailability_ma:fd5e590dda4d13f66c945c7b73f52294b39234b7fc8319138391279842537e27 | bioavailability_ma:356db407dceb5bf12246050eca6f66184d17cd02078d434f4db3d1bc119b1260 | bioavailability_ma:fd5e590dda4d13f66c945c7b73f52294b39234b7fc8319138391279842537e27 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | CVSVTCORWBXHQV-UHFFFAOYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CN(CC(=O)O)C(=N)N | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM verapamil added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM verapamil, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional permeability assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=creatine",
"Transporter or enzyme=P-glycoprotein/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.080645 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | CVSVTCORWBXHQV-UHFFFAOYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | parent:CVSVTCORWBXHQV-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 9.86 ± 0.87 nmol cm^-2 / 2 h (124 % of control); BL‐to‐AP 17.01 ± 0.92 nmol cm^-2 / 2 h (94 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_reco... | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM verapamil added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Verapamil is a typical P‐gp inhibitor; increase in absorptive flux indicates P‐gp‐mediated efflux of zolmitriptan.","extraction_id":"ext_7","global_identifier":... | {"assay_system":"Caco-2 bidirectional permeability assay","confidence":0.95,"endpoint_name":"efflux_or_secretory_transport","extra_details":"The study also notes that multidrug resistance‐associated protein (MRP) is not involved; both P‐gp and MRP are therefore indicated as non‐substrates for creatine in this intestina... | L5 | gut_wall_efflux_intestinal_metabolism | sr_88f54bbfb00c42a3971f0bc6b5ec916d | sr_451227c7d2ea4571a7c5725452e84d88 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C</SMILES>
- Ass... | (B) | train | 9da3ed4cd0681b387c538499292ce34b98dcba9dbf65a62f4d424e9f48171261 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:d377dd51db317142e9191eb35db71a53b935cb933fae59ab1b86f1a411285ddb | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:d377dd51db317142e9191eb35db71a53b935cb933fae59ab1b86f1a411285ddb | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | BMSLIQRKQBFLMU-BYOOWSCBSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional permeability assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=T-15",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.096296 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | BMSLIQRKQBFLMU-BYOOWSCBSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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
} | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport mediated by passive diffusion and P‐gp; efflux considered a limiting factor for oral bioavailability.","extraction_id":"ext_26","global_identifier":"SMILES:1728358","intestinal_s... | {"assay_system":"Caco-2 bidirectional permeability assay","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"enhanced A-to-B transport observed","extraction_id":"ext_27","global_identifier":"SMILES:2052545","intestinal_site":null,"measurement_text":null,"molecule_name":"T-15","paragraph_... | L5 | gut_wall_efflux_intestinal_metabolism | sr_35cd1be6db8747b38308e0ad8fc58ff4 | sr_0f436ba1f76c4e8eb9a3b7ff0ade26b1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1.Cl</SMILES>
- Assay system: Caco-2 bidirectional permeability assay
- Endpoint: efflux_or_secretory_transport
- Extra details: Qua... | (B) | train | d8cc197f36a774f4d88e70493866a57ebf334a832cace02ed42f987451abe5ee | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:6edb7471744a040baf4762c1a0f3a9e63a6dc0af77ebfe8727e08dd27c1f1a16 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:6edb7471744a040baf4762c1a0f3a9e63a6dc0af77ebfe8727e08dd27c1f1a16 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZXBFYBLSJMEBEP-UHFFFAOYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1.Cl | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional permeability assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=JI-101",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.092784 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | ZXBFYBLSJMEBEP-UHFFFAOYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C(Nc1ccccc1)Nc1cccc2c1ccn2Cc1ccncc1 | {
"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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "high permeability; no P‐gp‐mediated efflux observed",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"ag... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport mediated by passive diffusion and P‐gp; efflux considered a limiting factor for oral bioavailability.","extraction_id":"ext_26","global_identifier":"SMILES:1728358","intestinal_s... | {"assay_system":"Caco-2 bidirectional permeability assay","confidence":0.93,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Qualitative assessment; quantitative Papp values not provided.","extraction_id":"ext_12","global_identifier":"SMILES:2219800","intestinal_site":null,"measurement_text":"high perme... | L5 | gut_wall_efflux_intestinal_metabolism | sr_35cd1be6db8747b38308e0ad8fc58ff4 | sr_5de21e97d997407b81b1dec5735f5851 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1</SMILES>
- Assay system: Caco-2 accumulation assay
- Endpoint: efflux_or_secretory_transport
- Known source measurement: n... | (B) | train | 9d5e83a9181499f5560f1cd5d02891ab0abf64d167e0aa4b6bb35033b18fdd61 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:73b25de43ed14ea5eb2b3a87e4eb7f6a574fb76d157f77ac00c9e6ed662fa40d | bioavailability_ma:6fb81db33f35bd9be731468ffa4af4f8be591189c283d4c230957c8ecb971693 | bioavailability_ma:73b25de43ed14ea5eb2b3a87e4eb7f6a574fb76d157f77ac00c9e6ed662fa40d | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | HYPPXZBJBPSRLK-UHFFFAOYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 accumulation assay",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=diphenoxylate",
"Qualifying conditions=4 µM PSC‐833 present",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.079545 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | HYPPXZBJBPSRLK-UHFFFAOYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | c1ccc(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1 | {
"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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "no significant change in accumulation with 4 µM PSC‐833",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 bidirectional transport","confidence":0.96,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Transport mediated by passive diffusion and P‐gp; efflux considered a limiting factor for oral bioavailability.","extraction_id":"ext_26","global_identifier":"SMILES:1728358","intestinal_s... | {"assay_system":"Caco-2 accumulation assay","confidence":0.9,"endpoint_name":"efflux_or_secretory_transport","extra_details":null,"extraction_id":"ext_15","global_identifier":"SMILES:1474225","intestinal_site":null,"measurement_text":"no significant change in accumulation with 4 µM PSC‐833","molecule_name":"diphenoxyla... | L5 | gut_wall_efflux_intestinal_metabolism | sr_35cd1be6db8747b38308e0ad8fc58ff4 | sr_d074a399e6b140ec999075d18988fcfc | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O</SMILES>
- Assay system: Caco-2 transport in presence of verapamil (P... | (B) | train | 01eb82858502272e1c597242ae69359da0641d55179e532df945444de99ba704 | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:1299d8654bcf3b49d37af0002bfa7d1c5ff0bd2a63d7f3df07b0cbd6e610b1bd | bioavailability_ma:c7f2ab9b2f54960cb907cb5ef13e9eb9431f16a51d2d92231c7a0f5e32232cd3 | bioavailability_ma:1299d8654bcf3b49d37af0002bfa7d1c5ff0bd2a63d7f3df07b0cbd6e610b1bd | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | IQDIERHFZVCNRZ-YUYPDVIUSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nimodipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nimodipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 transport in presence of verapamil (P‐gp inhibitor) and ezetimibe (NPC1L1 inhibitor)",
"Endpoint=efflux_or_secretory_transport",
"Intestinal site=Caco-2 monolayer",
"Molecule name=imperialine",
"Qualifying conditions=presence of verapamil or ezetimibe",
"Transporter or enzyme=P-gp/ABC... | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.098901 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | IQDIERHFZVCNRZ-YUYPDVIUSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 17.22 ± 3.20 nmol cm^-2 / 2 h (217 % of control); BL‐to‐AP 8.19 ± 0.04 nmol cm^-2 / 2 h (45 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_reco... | {
"aggregation_method": "individual_record",
"display_measurement_text": "no significant influence on absorption or secretion",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"ag... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nimodipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nimodipine inhibition of P‐gp markedly increased net absorption of zolmitriptan.","extraction_id":"ext_9","global_identifier":"SMILES:1728358","intestinal_site... | {"assay_system":"Caco-2 transport in presence of verapamil (P‐gp inhibitor) and ezetimibe (NPC1L1 inhibitor)","confidence":0.95,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Indicates imperialine is not a substrate of P‐gp or NPC1L1 in this model.","extraction_id":"ext_25","global_identifier":"SMILES... | L5 | gut_wall_efflux_intestinal_metabolism | sr_672b147b7357443186b95b25e9f49ba4 | sr_b01e5759742346e4a210f02c5509c8b4 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1</SMILES>
- Assay system: Caco-2 bidirectional transport
- Endpoint: efflux_or_secretory_transport
- Extra details: Moderate permeable drug; AP... | (B) | train | bb3ba401ce7f6bb8d18104f1cd8dd4a7ffff3dd96bc1aad10c2b140c4535acce | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:981c2e9b0c9be216ef0c2f2fff0bcd399c772c81a4ffc5f461b045d1400eb33c | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:981c2e9b0c9be216ef0c2f2fff0bcd399c772c81a4ffc5f461b045d1400eb33c | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | METKIMKYRPQLGS-LBPRGKRZSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nifedipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nifedipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=Atenolol",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.105263 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | METKIMKYRPQLGS-LBPRGKRZSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 12.85 ± 0.87 nmol cm^-2 / 2 h (162 % of control); BL‐to‐AP 12.52 ± 0.17 nmol cm^-2 / 2 h (69 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_rec... | {
"aggregation_method": "individual_record",
"display_measurement_text": "ER values consistent with non‐substrate status",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggrega... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nifedipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nifedipine is a P‐gp inhibitor; the marked reduction in efflux confirms P‐gp‐mediated transport.","extraction_id":"ext_8","global_identifier":"SMILES:1728358",... | {"assay_system":"Caco-2 bidirectional transport","confidence":0.95,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Moderate permeable drug; AP‐BL Papp below 1.5 × 10−6 cm/s.","extraction_id":"ext_57","global_identifier":"SMILES:703923","intestinal_site":null,"measurement_text":"ER values consistent wit... | L5 | gut_wall_efflux_intestinal_metabolism | sr_753f6372e5e84b21bfd62875c1fa025d | sr_ba7420a6ede844ddafcc1d1f85ff0179 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1</SMILES>
- Assay system: Caco-2 bidirectional transport
- Endpoint: efflux_or_secretory_transport
- Extra details: Rapid transport aligns wit... | (B) | train | 50c2de608fb31e56b843fec87ecf9b9f180e88ce5a574fd55311aece1c3eb8ef | -1 | null | -1 | null | null | null | bioavailability_ma | fg | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:dca3876842d245930c9dda38a68a980e6edd0c0566a765c7827c9e93fd3b4be1 | bioavailability_ma:76c988b201bbe81abbe1cf4626413ccdd0c9f0817d6c8129ea24e91d4a38be1b | bioavailability_ma:dca3876842d245930c9dda38a68a980e6edd0c0566a765c7827c9e93fd3b4be1 | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | SOYKEARSMXGVTM-HNNXBMFYSA-N | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Assay system=Caco-2 cell monolayer with 0.5 mM nifedipine added apically",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=zolmitriptan",
"Qualifying conditions=0.5 mM nifedipine, added to apical side",
"Transporter or enzyme=P-gp/ABCB1"
] | [
"Assay system=Caco-2 bidirectional transport",
"Endpoint=efflux_or_secretory_transport",
"Molecule name=Chlorpheniramine",
"Transporter or enzyme=P-gp/ABCB1"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9358149017970497,
"transfer": 0.06418509820295022
} | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "d0dd816275235857290e91f20527b5a583fb280313c9839231d4236bd2d906b9",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"fg\",\"efflux_or_secretory_transport\",\"binary_outcome_class\",\"fg_substrate_status_binary.v1\",\"ABCB1\",\"caco_2\"... | 1 | null | 0.064185 | null | 0.064185 | 0.935815 | query_disjoint_ratio_conflict_gated.v24.2 | 0 | true | 0.15493 | -1 | -1 | -1 | fg | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__","L5"] | ULSDMUVEXKOYBU-ZDUSSCGKSA-N | SOYKEARSMXGVTM-HNNXBMFYSA-N | O=C1NC(Cc2ccc3[nH]ccc3c2)CO1 | c1ccc(Cc2ccccn2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "AP‐to‐BL 12.85 ± 0.87 nmol cm^-2 / 2 h (162 % of control); BL‐to‐AP 12.52 ± 0.17 nmol cm^-2 / 2 h (69 % of control)",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_rec... | {
"aggregation_method": "individual_record",
"display_measurement_text": "no efflux detected",
"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":... | 1,264 | 1,102 | 354 | id | train_only_exact_bucket.v24 | identity | {"assay_system":"Caco-2 cell monolayer with 0.5 mM nifedipine added apically","confidence":0.97,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Nifedipine is a P‐gp inhibitor; the marked reduction in efflux confirms P‐gp‐mediated transport.","extraction_id":"ext_8","global_identifier":"SMILES:1728358",... | {"assay_system":"Caco-2 bidirectional transport","confidence":0.9,"endpoint_name":"efflux_or_secretory_transport","extra_details":"Rapid transport aligns with high lipophilicity and suggests efficient gastrointestinal absorption.","extraction_id":"ext_39","global_identifier":"SMILES:1727969","intestinal_site":null,"mea... | L5 | gut_wall_efflux_intestinal_metabolism | sr_753f6372e5e84b21bfd62875c1fa025d | sr_03ae4fccb7ef43528923b31b858ead55 | ["fg","efflux_or_secretory_transport","binary_outcome_class","fg_substrate_status_binary.v1","ABCB1","caco_2","__unknown__"] |
End of preview. Expand in Data Studio
Oral V24.1 (consolidated)
Canonical consolidated release, superseding the local intermediate builds at artifacts/v24_1 and artifacts/oral_v24_2. Those paths are retained only as frozen provenance and reusable build inputs, not active release alternatives.
Training, conflict exclusions, geometry, eligibility, empirical targets and reference pools are byte-preserved from the verified intermediate training build. Internal v24.2 training/target identifiers identify that unchanged component; they are not the release version. Release manifests identify this as v24.1.
Each L2-L6 validation and test panel targets 500 queries total. Cover buckets first, then add queries in equal bucket rounds, unused parents first within each bucket, then other distinct records. All ordering uses fixed identity hashes, not labels, values or training support. ID references are up to 50; OOD 8-10. OOD shares the total query budget; exhaustive OOD-parent selection is superseded. Validation and test membership and training parent/scaffold separation stay fixed. Test measurements still participate in the inherited variance eligibility gate, not training target fitting. No new model evaluation or remote publication.
Level: L5
Pair counts: {'train': 100801, 'validation_ranking': 23836, 'test_ranking': 22957}
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