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NegBioDB / data /llm_benchmarks /l3_reasoning_pilot.jsonl
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{"class": "reasoning", "compound_name": "(S)-N-(1-((5-(N-(tert- butyl)sulfamoyl)naphthalen-1- yl)amino)-1-oxo-3-phenylpropan- 2-yl)pyrimidine-2-carboxamide::US10968172, ID # 4o", "compound_smiles": "CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ncccn3)cccc12", "compound_inchikey": "APIMXUDTMIUDED-QHCPKHFHSA-N", "target_uniprot": "Q70CQ3", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: (S)-N-(1-((5-(N-(tert- butyl)sulfamoyl)naphthalen-1- yl)amino)-1-oxo-3-phenylpropan- 2-yl)pyrimidine-2-carboxamide::US10968172, ID # 4o\nSMILES: CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ncccn3)cccc12\nTarget: Q70CQ3, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "fewshot", "question_id": "L3-0000"}
{"class": "reasoning", "compound_name": "US9409892, 33", "compound_smiles": "N#Cc1nc(C(=O)NC2CCC[C@H]2C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12", "compound_inchikey": "TYSUUCOXMBQYMY-PYUWXLGESA-N", "target_uniprot": "Q96KS0", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: US9409892, 33\nSMILES: N#Cc1nc(C(=O)NC2CCC[C@H]2C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12\nTarget: Q96KS0, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "fewshot", "question_id": "L3-0001"}
{"class": "reasoning", "compound_name": "US9434724, 24", "compound_smiles": "O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(Br)c12", "compound_inchikey": "MRUNYBDRMJNCIJ-UHFFFAOYSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: US9434724, 24\nSMILES: O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cccc(Br)c12\nTarget: P11712, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "fewshot", "question_id": "L3-0002"}
{"class": "reasoning", "compound_name": "3-methyl-6-(piperidin-1-yl)-2H-naphtho[1,2,3-de]quinoline-2,7(3H)-dione", "compound_smiles": "Cn1c(=O)cc2c3c(c(N4CCCCC4)ccc31)C(=O)c1ccccc1-2", "compound_inchikey": "ZMXVWFFEPNMQNW-UHFFFAOYSA-N", "target_uniprot": "P02675", "target_gene": null, "target_family": "protein", "num_assays": 3, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: 3-methyl-6-(piperidin-1-yl)-2H-naphtho[1,2,3-de]quinoline-2,7(3H)-dione\nSMILES: Cn1c(=O)cc2c3c(c(N4CCCCC4)ccc31)C(=O)c1ccccc1-2\nTarget: P02675, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "fewshot", "question_id": "L3-0003"}
{"class": "reasoning", "compound_name": "US9120812, 155", "compound_smiles": "CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(OC)c(F)cc4F)cc3)c2C1=O", "compound_inchikey": "GWMPVSYXOSFCEQ-UHFFFAOYSA-N", "target_uniprot": "P27986", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: US9120812, 155\nSMILES: CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(OC)c(F)cc4F)cc3)c2C1=O\nTarget: P27986, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "fewshot", "question_id": "L3-0004"}
{"class": "reasoning", "compound_name": "DINACICLIB", "compound_smiles": "CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12", "compound_inchikey": "PIMQWRZWLQKKBJ-SFHVURJKSA-N", "target_uniprot": "P36507", "target_gene": "MEK2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: DINACICLIB\nSMILES: CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12\nTarget: MEK2 (P36507), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "val", "question_id": "L3-0005"}
{"class": "reasoning", "compound_name": "US9149492, 16", "compound_smiles": "CCCCCCCCCCNc1cc(-c2ccccc2)nn1-c1ccccc1", "compound_inchikey": "CJKKEVCKJUHCKP-UHFFFAOYSA-N", "target_uniprot": "O75908", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: US9149492, 16\nSMILES: CCCCCCCCCCNc1cc(-c2ccccc2)nn1-c1ccccc1\nTarget: O75908, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "val", "question_id": "L3-0006"}
{"class": "reasoning", "compound_name": "3-phenyl-2H-benzo[4,5]thiazolo[3,2-a][1,3,5]triazine-2,4(3H)-dione", "compound_smiles": "O=c1nc2sc3ccccc3n2c(=O)n1-c1ccccc1", "compound_inchikey": "FCPXRIBIDATENX-UHFFFAOYSA-N", "target_uniprot": "O76083", "target_gene": null, "target_family": "protein", "num_assays": 3, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: 3-phenyl-2H-benzo[4,5]thiazolo[3,2-a][1,3,5]triazine-2,4(3H)-dione\nSMILES: O=c1nc2sc3ccccc3n2c(=O)n1-c1ccccc1\nTarget: O76083, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "val", "question_id": "L3-0007"}
{"class": "reasoning", "compound_name": "HYDROXYFASUDIL", "compound_smiles": "O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1", "compound_inchikey": "ZAVGJDAFCZAWSZ-UHFFFAOYSA-N", "target_uniprot": "Q14683", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: HYDROXYFASUDIL\nSMILES: O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1\nTarget: Q14683, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "val", "question_id": "L3-0008"}
{"class": "reasoning", "compound_name": "TERFENADINE", "compound_smiles": "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "compound_inchikey": "GUGOEEXESWIERI-UHFFFAOYSA-N", "target_uniprot": "Q03431", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 1, "evidence_quality": "silver", "context_text": "Compound: TERFENADINE\nSMILES: CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1\nTarget: Q03431, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "val", "question_id": "L3-0009"}
{"class": "reasoning", "compound_name": "ZARDAVERINE", "compound_smiles": "COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F", "compound_inchikey": "HJMQDJPMQIHLPB-UHFFFAOYSA-N", "target_uniprot": "Q9HCR9", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: ZARDAVERINE\nSMILES: COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F\nTarget: Q9HCR9, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0010"}
{"class": "reasoning", "compound_name": "3-chloro-N-{2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyridin-4-amine::US10399987, Example 40", "compound_smiles": "FC(F)(F)c1cccc(-c2nc(Nc3ccncc3Cl)c3cc[nH]c3n2)n1", "compound_inchikey": "WDJWKQYJNPIICW-UHFFFAOYSA-N", "target_uniprot": "P37173", "target_gene": "TGFBR2", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: 3-chloro-N-{2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyridin-4-amine::US10399987, Example 40\nSMILES: FC(F)(F)c1cccc(-c2nc(Nc3ccncc3Cl)c3cc[nH]c3n2)n1\nTarget: TGFBR2 (P37173), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0011"}
{"class": "reasoning", "compound_name": "4-(4-Methyl-pyridin-2-ylamino)-piperidine-1-carboxylic acid ethyl ester", "compound_smiles": "CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1", "compound_inchikey": "LNRMJBWADUSJTA-UHFFFAOYSA-N", "target_uniprot": "P29475", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: 4-(4-Methyl-pyridin-2-ylamino)-piperidine-1-carboxylic acid ethyl ester\nSMILES: CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1\nTarget: P29475, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0012"}
{"class": "reasoning", "compound_name": "PF-04217903", "compound_smiles": "OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1", "compound_inchikey": "PDMUGYOXRHVNMO-UHFFFAOYSA-N", "target_uniprot": "O15197", "target_gene": "EPHB6", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: PF-04217903\nSMILES: OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1\nTarget: EPHB6 (O15197), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0013"}
{"class": "reasoning", "compound_name": "BARICITINIB", "compound_smiles": "CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1", "compound_inchikey": "XUZMWHLSFXCVMG-UHFFFAOYSA-N", "target_uniprot": "P00519", "target_gene": "ABL1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: BARICITINIB\nSMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1\nTarget: ABL1 (P00519), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0014"}
{"class": "reasoning", "compound_name": "US9163008, 71", "compound_smiles": "C[C@H](Nc1cc(C(N)=O)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1)C(N)=O", "compound_inchikey": "SSLDCNYHPUYQRB-HNNXBMFYSA-N", "target_uniprot": "Q15858", "target_gene": null, "target_family": "protein", "num_assays": 3, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: US9163008, 71\nSMILES: C[C@H](Nc1cc(C(N)=O)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1)C(N)=O\nTarget: Q15858, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0015"}
{"class": "reasoning", "compound_name": "BAFETINIB", "compound_smiles": "Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1", "compound_inchikey": "ZGBAJMQHJDFTQJ-DEOSSOPVSA-N", "target_uniprot": "Q14839", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: BAFETINIB\nSMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1\nTarget: Q14839, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0016"}
{"class": "reasoning", "compound_name": "LENVATINIB", "compound_smiles": "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O", "compound_inchikey": "WOSKHXYHFSIKNG-UHFFFAOYSA-N", "target_uniprot": "P31751", "target_gene": "AKT2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: LENVATINIB\nSMILES: COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O\nTarget: AKT2 (P31751), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0017"}
{"class": "reasoning", "compound_name": "2-((4-(5-chloropyrimidin-2-yl)piperazin-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole", "compound_smiles": "Cn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21", "compound_inchikey": "IXXZGBOSQDVMTC-UHFFFAOYSA-N", "target_uniprot": "Q13255", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 1, "evidence_quality": "silver", "context_text": "Compound: 2-((4-(5-chloropyrimidin-2-yl)piperazin-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole\nSMILES: Cn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21\nTarget: Q13255, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0018"}
{"class": "reasoning", "compound_name": "SID17413282", "compound_smiles": "Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1", "compound_inchikey": "OSDZCCMUWCNEOP-UHFFFAOYSA-N", "target_uniprot": "O14786", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: SID17413282\nSMILES: Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1\nTarget: O14786, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0019"}
{"class": "reasoning", "compound_name": "SID853690", "compound_smiles": "CCCCNC(=O)C1CCCN1C(=O)Nc1cccc(OC)c1", "compound_inchikey": "QUPOBSOOZUZGRS-UHFFFAOYSA-N", "target_uniprot": "P04062", "target_gene": null, "target_family": "protein", "num_assays": 3, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: SID853690\nSMILES: CCCCNC(=O)C1CCCN1C(=O)Nc1cccc(OC)c1\nTarget: P04062, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0020"}
{"class": "reasoning", "compound_name": "pyrrolidin-1-yl-[(2S,4S)-4-(5-trifluoromethyl-1,3-dihydro-isoindole-2-carbonyl)-pyrrolidin-2-yl]-methanone", "compound_smiles": "O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1", "compound_inchikey": "ZXYMQVABWZXTNI-BBRMVZONSA-N", "target_uniprot": "Q6V1X1", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: pyrrolidin-1-yl-[(2S,4S)-4-(5-trifluoromethyl-1,3-dihydro-isoindole-2-carbonyl)-pyrrolidin-2-yl]-methanone\nSMILES: O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1\nTarget: Q6V1X1, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0021"}
{"class": "reasoning", "compound_name": "OSIMERTINIB", "compound_smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", "compound_inchikey": "DUYJMQONPNNFPI-UHFFFAOYSA-N", "target_uniprot": "O14578", "target_gene": "CIT", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: OSIMERTINIB\nSMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C\nTarget: CIT (O14578), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0022"}
{"class": "reasoning", "compound_name": "CEP-32496", "compound_smiles": "COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC", "compound_inchikey": "DKNUPRMJNUQNHR-UHFFFAOYSA-N", "target_uniprot": "P36896", "target_gene": "ACVR1B", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: CEP-32496\nSMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC\nTarget: ACVR1B (P36896), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0023"}
{"class": "reasoning", "compound_name": "SID7968677", "compound_smiles": "Cc1cc(NC(=O)CSc2ncnc3ccccc23)no1", "compound_inchikey": "KDDOCAGTMUZHJD-UHFFFAOYSA-N", "target_uniprot": "P11142", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: SID7968677\nSMILES: Cc1cc(NC(=O)CSc2ncnc3ccccc23)no1\nTarget: P11142, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0024"}
{"class": "reasoning", "compound_name": "PACRITINIB", "compound_smiles": "C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2", "compound_inchikey": "HWXVIOGONBBTBY-ONEGZZNKSA-N", "target_uniprot": "O75460", "target_gene": "ERN1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: PACRITINIB\nSMILES: C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2\nTarget: ERN1 (O75460), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0025"}
{"class": "reasoning", "compound_name": "ACTB-1003", "compound_smiles": "COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1", "compound_inchikey": "GZPJCJKUZPUFAL-UHFFFAOYSA-N", "target_uniprot": "P78368", "target_gene": "CSNK1G2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: ACTB-1003\nSMILES: COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1\nTarget: CSNK1G2 (P78368), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0026"}
{"class": "reasoning", "compound_name": "VEMURAFENIB", "compound_smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F", "compound_inchikey": "GPXBXXGIAQBQNI-UHFFFAOYSA-N", "target_uniprot": "Q5VT25", "target_gene": "MRCKA", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: VEMURAFENIB\nSMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F\nTarget: MRCKA (Q5VT25), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0027"}
{"class": "reasoning", "compound_name": "BMS-690514", "compound_smiles": "COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1", "compound_inchikey": "CSGQVNMSRKWUSH-IAGOWNOFSA-N", "target_uniprot": "Q709F0", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: BMS-690514\nSMILES: COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1\nTarget: Q709F0, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0028"}
{"class": "reasoning", "compound_name": "AZD-1480", "compound_smiles": "Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1", "compound_inchikey": "PDOQBOJDRPLBQU-QMMMGPOBSA-N", "target_uniprot": "Q9NSD9", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: AZD-1480\nSMILES: Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1\nTarget: Q9NSD9, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0029"}
{"class": "reasoning", "compound_name": "3-(5-(((1S,2S)-2-(ethylamino) cyclohexyl)amino)- 1-oxoisoindolin-2-yl)piperidine-2,6-dione::US11185537, Compound I-40", "compound_smiles": "CCN[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O", "compound_inchikey": "DDATULQPTHGNEF-UBFHEZILSA-N", "target_uniprot": "Q13422", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: 3-(5-(((1S,2S)-2-(ethylamino) cyclohexyl)amino)- 1-oxoisoindolin-2-yl)piperidine-2,6-dione::US11185537, Compound I-40\nSMILES: CCN[C@H]1CCCC[C@@H]1Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O\nTarget: Q13422, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0030"}
{"class": "reasoning", "compound_name": "SID26658848", "compound_smiles": "C=CCOc1ccc(/C=C2\\SC(=S)N(CCC(=O)O)C2=O)cc1", "compound_inchikey": "AEZGVSCOIZTTBC-RAXLEYEMSA-N", "target_uniprot": "Q9Y6Q9", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: SID26658848\nSMILES: C=CCOc1ccc(/C=C2\\SC(=S)N(CCC(=O)O)C2=O)cc1\nTarget: Q9Y6Q9, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0031"}
{"class": "reasoning", "compound_name": "US9981950, Example 13", "compound_smiles": "Clc1ccc(-n2cc(Cn3cnc(C4CC4)n3)nn2)cc1", "compound_inchikey": "FYLLXYYSVQPAKZ-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": "protein", "num_assays": 3, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: US9981950, Example 13\nSMILES: Clc1ccc(-n2cc(Cn3cnc(C4CC4)n3)nn2)cc1\nTarget: Q12809, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0032"}
{"class": "reasoning", "compound_name": "APITOLISIB", "compound_smiles": "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12", "compound_inchikey": "YOVVNQKCSKSHKT-HNNXBMFYSA-N", "target_uniprot": "Q92918", "target_gene": "HPK1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: APITOLISIB\nSMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12\nTarget: HPK1 (Q92918), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0033"}
{"class": "reasoning", "compound_name": "THIRAM", "compound_smiles": "CN(C)C(=S)SSC(=S)N(C)C", "compound_inchikey": "KUAZQDVKQLNFPE-UHFFFAOYSA-N", "target_uniprot": "Q6W5P4", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 1, "evidence_quality": "silver", "context_text": "Compound: THIRAM\nSMILES: CN(C)C(=S)SSC(=S)N(C)C\nTarget: Q6W5P4, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0034"}
{"class": "reasoning", "compound_name": "SID22402056", "compound_smiles": "O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2", "compound_inchikey": "OBLFEICGDWLKQF-UHFFFAOYSA-N", "target_uniprot": "O15492", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: SID22402056\nSMILES: O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2\nTarget: O15492, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0035"}
{"class": "reasoning", "compound_name": "COBIMETINIB", "compound_smiles": "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1", "compound_inchikey": "BSMCAPRUBJMWDF-KRWDZBQOSA-N", "target_uniprot": "Q7Z406", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: COBIMETINIB\nSMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1\nTarget: Q7Z406, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0036"}
{"class": "reasoning", "compound_name": "2-(3-chloro-N-(2-chloroacetyl)-4-methoxy-anilino)-N-(2-phenylethyl)-2-(2-thienyl)acetamide", "compound_smiles": "COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl", "compound_inchikey": "UNVKYJSNMVDZJE-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 1, "evidence_quality": "silver", "context_text": "Compound: 2-(3-chloro-N-(2-chloroacetyl)-4-methoxy-anilino)-N-(2-phenylethyl)-2-(2-thienyl)acetamide\nSMILES: COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl\nTarget: P41145, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0037"}
{"class": "reasoning", "compound_name": "US11584714, Compound 1471", "compound_smiles": "C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1cnc2sccc2c1", "compound_inchikey": "QOGGVKMWFMLWTF-ZOCIIQOWSA-N", "target_uniprot": "P00734", "target_gene": null, "target_family": "protein", "num_assays": 3, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: US11584714, Compound 1471\nSMILES: C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1cnc2sccc2c1\nTarget: P00734, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0038"}
{"class": "reasoning", "compound_name": "SID24780368", "compound_smiles": "Cc1ccc(C)c(-n2cc(CNCCc3cnccn3)c(-c3ccccc3)n2)c1", "compound_inchikey": "FFAQZBJIGLDKCL-UHFFFAOYSA-N", "target_uniprot": "P41143", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: SID24780368\nSMILES: Cc1ccc(C)c(-n2cc(CNCCc3cnccn3)c(-c3ccccc3)n2)c1\nTarget: P41143, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0039"}
{"class": "reasoning", "compound_name": "(R)-7-fluoro-6-methoxy-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2]octan]-3'-yl)benzo[b]thiophene-2-carboxamide::US10183938, Compound (R)-155", "compound_smiles": "COc1ccc2cc(C(=O)N[C@@H]3C4CCN(CC4)C34CC4)sc2c1F", "compound_inchikey": "WIHCHZXZKLIHFS-QGZVFWFLSA-N", "target_uniprot": "P46098", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: (R)-7-fluoro-6-methoxy-N-(1'-azaspiro[cyclopropane-1,2'-bicyclo[2.2.2]octan]-3'-yl)benzo[b]thiophene-2-carboxamide::US10183938, Compound (R)-155\nSMILES: COc1ccc2cc(C(=O)N[C@@H]3C4CCN(CC4)C34CC4)sc2c1F\nTarget: P46098, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0040"}
{"class": "reasoning", "compound_name": "SID26665079", "compound_smiles": "COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2CO)CN1CC3", "compound_inchikey": "YCLAQLTVHNAEEQ-UHFFFAOYSA-N", "target_uniprot": "Q9NZJ5", "target_gene": null, "target_family": "protein", "num_assays": 3, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: SID26665079\nSMILES: COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2CO)CN1CC3\nTarget: Q9NZJ5, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0041"}
{"class": "reasoning", "compound_name": "MERESTINIB", "compound_smiles": "Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1", "compound_inchikey": "QHADVLVFMKEIIP-UHFFFAOYSA-N", "target_uniprot": "P23443", "target_gene": "S6K1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: MERESTINIB\nSMILES: Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1\nTarget: S6K1 (P23443), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0042"}
{"class": "reasoning", "compound_name": "SID49645791", "compound_smiles": "Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c12", "compound_inchikey": "CSLQCSIPGCWTGF-UHFFFAOYSA-N", "target_uniprot": "P49862", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 3, "evidence_quality": "silver", "context_text": "Compound: SID49645791\nSMILES: Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCCCC(=O)O)c(C)c12\nTarget: P49862, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0043"}
{"class": "reasoning", "compound_name": "SID17412990", "compound_smiles": "CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1", "compound_inchikey": "JBEDJYDIYZFRRT-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 1, "evidence_quality": "silver", "context_text": "Compound: SID17412990\nSMILES: CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1\nTarget: O75496, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0044"}
{"class": "reasoning", "compound_name": "WHI-P131", "compound_smiles": "COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC", "compound_inchikey": "HOZUXBLMYUPGPZ-UHFFFAOYSA-N", "target_uniprot": "Q13043", "target_gene": "MST1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: WHI-P131\nSMILES: COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC\nTarget: MST1 (Q13043), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0045"}
{"class": "reasoning", "compound_name": "SID17511938", "compound_smiles": "COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1CSc1ccccn1", "compound_inchikey": "UTKZKGGRJXHSHT-UHFFFAOYSA-N", "target_uniprot": "P47898", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: SID17511938\nSMILES: COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1CSc1ccccn1\nTarget: P47898, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0046"}
{"class": "reasoning", "compound_name": "APITOLISIB", "compound_smiles": "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12", "compound_inchikey": "YOVVNQKCSKSHKT-HNNXBMFYSA-N", "target_uniprot": "Q9Y572", "target_gene": null, "target_family": "protein", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: APITOLISIB\nSMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12\nTarget: Q9Y572, protein\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0047"}
{"class": "reasoning", "compound_name": "ALECTINIB", "compound_smiles": "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", "compound_inchikey": "KDGFLJKFZUIJMX-UHFFFAOYSA-N", "target_uniprot": "Q9Y6R4", "target_gene": "MAP3K4", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: ALECTINIB\nSMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O\nTarget: MAP3K4 (Q9Y6R4), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0048"}
{"class": "reasoning", "compound_name": "CAPMATINIB", "compound_smiles": "CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F", "compound_inchikey": "LIOLIMKSCNQPLV-UHFFFAOYSA-N", "target_uniprot": "P53671", "target_gene": "LIMK2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "evidence_quality": "silver", "context_text": "Compound: CAPMATINIB\nSMILES: CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F\nTarget: LIMK2 (P53671), kinase\n\nThis compound has been experimentally confirmed as INACTIVE against this target.\n\nExplain the likely molecular and pharmacological reasons for this inactivity.\nConsider: binding site compatibility, selectivity profile, structural features,\nmechanism of action, and any known SAR (structure-activity relationship) data.", "split": "test", "question_id": "L3-0049"}