lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(NC(=O)c2ccc(OCC3CCCO3)cc2)n1
InChIKey: WUFURICHIKLZPG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.4, ALogP 3.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CNc1oc(-c2ccc(C)cc2)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: OUNDFXNOOKXWCF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.41, ALogP 4.33, HBA 4, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1
InChIKey: NMSGTJUQMOHMPH-CMDGGOBGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.33, ALogP 2.81, HBA 3, HBD 2, PSA 54.27, QED 0.67
Compound (SMILES): O=C(NCc1cccc(F)c1)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: HIVCWYKCRTVWSG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.62, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): Cc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccccc12
InChIKey: KWDXLKZIGKBONI-VKAVYKQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.37, ALogP 4.27, HBA 6, HBD 2, PSA 112.14, QED 0.31
Compound (SMILES): CN(C(=O)COc1ccccc1C(=O)NCCOc1ccccc1)c1ccccc1
InChIKey: VUXGKEMXGHIQPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.47, ALogP 3.54, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIKey: KJUKOJHDWSRCEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.48, ALogP 3.13, HBA 6, HBD 1, PSA 80.11, QED 0.46
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: HVCCXDVWEZCGBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.47, ALogP 3.14, HBA 5, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(COC)n1
InChIKey: AJULMKOYGZKXQL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 3.65, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: BRNBEKWEYYNKAH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.53, ALogP 4.77, HBA 5, HBD 1, PSA 76.13, QED 0.49
Compound (SMILES): Cn1cnnc1SCc1ccc(C(=O)N=Nc2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: YGWPUOIYAYYCKL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 517.01, ALogP 6.39, HBA 8, HBD 1, PSA 97.66, QED 0.2
Compound (SMILES): C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCCC
InChIKey: YGAJDOODJDJHQM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.41, ALogP 1.61, HBA 7, HBD 1, PSA 73.85, QED 0.59
Compound (SMILES): CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2c(C)noc2C)cc1
InChIKey: GMJFYONGVBGJKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.54, ALogP 5.15, HBA 7, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SAPOYAVCNCDQOG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.28, ALogP 5.35, HBA 4, HBD 1, PSA 63.24, QED 0.55
Compound (SMILES): Cc1ccccc1CNC(=O)Nc1cccs1
InChIKey: KZWRDATYTAUNON-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.34, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C1C2C3C=CC(c4ccccc4)(C2C(=O)N1c1cccc(Cl)c1)C1C(=O)N(c2cccc(Cl)c2)C(=O)C31
InChIKey: CCBGQADYLXJOKE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 543.41, ALogP 5.04, HBA 4, HBD 0, PSA 74.76, QED 0.34
Compound (SMILES): COCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: RVMBDLSFFNKKLG-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.49, ALogP 1.24, HBA 7, HBD 3, PSA 98.28, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: LNNIKLNELUQODG-GQCTYLIASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.25, ALogP 2.66, HBA 4, HBD 1, PSA 60.7, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2ccccc2C1
InChIKey: RMZWDJQFNRZMOQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 3.28, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Fc1ccc(OCc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: SJOIFJAVYLIPML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.4, ALogP 2.7, HBA 9, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): COC(=O)c1cc2ccccc2c(-c2c(OC)c(C(=O)OC)cc3ccccc23)c1OC
InChIKey: NWULKMYMWPIZAX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.46, ALogP 5.25, HBA 6, HBD 0, PSA 71.06, QED 0.4
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCC1)OCO3
InChIKey: FZMLUBURPQWWJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.46, ALogP 2.02, HBA 10, HBD 1, PSA 107.65, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CNc1nccs1
InChIKey: YYPROXBGTVQYNC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.35, ALogP 3.23, HBA 4, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CN(CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1)Cc1ccccc1
InChIKey: QOEZDQKGQQRBCZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.97, ALogP 5.35, HBA 4, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): Cc1ccccc1Nc1nc(N)c2ccccc2n1.Cl
InChIKey: KMGBXNMPKWXWPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.31, ALogP 3.26, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cccc(C)c2nc1O
InChIKey: AYOKKHOJNMLLPS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): CCCC(=O)C1=C(Nc2ccccc2)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: OPIZLSIPYCJLOD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.42, ALogP 3.51, HBA 5, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CSc2nc(N)cc(N)n2)cc1
InChIKey: LGOUGJBIFOBRRV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.35, ALogP 1.72, HBA 7, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): O=P(NS(=O)(=O)c1ccc(Cl)cc1)(Oc1ccccc1)Oc1ccccc1
InChIKey: ICDPFMMCVFQIRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.81, ALogP 4.88, HBA 5, HBD 1, PSA 81.7, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12
InChIKey: AGWZYGJLFCPJMD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.42, ALogP 3.3, HBA 5, HBD 2, PSA 97.64, QED 0.67
Compound (SMILES): CCCn1nnc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: SLBXZFPDEUKDSG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.28, ALogP 2.08, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)nnn1-c1ccc2c(c1)OCCO2
InChIKey: CSXUGWUFFCQMFS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 337.34, ALogP 1.87, HBA 7, HBD 2, PSA 104.29, QED 0.76
Compound (SMILES): CCc1c(C)sc(NC(=O)C2CC2c2ccccc2)c1C(N)=O
InChIKey: JMYYXVFHHZWQCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.44, ALogP 3.46, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ADRASFMZVRWGLU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for agonists of the Oxytocin Receptor (OXTR). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434991 (Counterscreen (V1R agonists in triplicate)), 2482 (Summary (OXTR agonists)), 434963 (Confirmation screen (OXTR agonists in triplicate))]
Measurement: EC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 440.97, ALogP 3.48, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl
InChIKey: PFWHFUPRJSEODI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.35, ALogP 3.3, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): Cc1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1
InChIKey: HSRBSTPQNBWMQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1
InChIKey: JWKDQBGHICUQBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.4, ALogP 0.51, HBA 6, HBD 3, PSA 131.5, QED 0.41
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCCc2cccc(Cl)c2)cc1
InChIKey: CUZBACHHWQECIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.86, ALogP 4.48, HBA 2, HBD 2, PSA 41.46, QED 0.37
Compound (SMILES): COc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3
InChIKey: WPUYPSITBWQJGY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.35, ALogP 4.4, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)NCC1CCCO1
InChIKey: ZNLURJMGAXVKFW-XNTDXEJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.37, ALogP 2.85, HBA 5, HBD 2, PSA 112.56, QED 0.6
Compound (SMILES): Cc1sc2ncnc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C
InChIKey: POWWYVDIGCYLAJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.95, ALogP 4.16, HBA 6, HBD 0, PSA 41.49, QED 0.64
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2Oc2ccccc2OC)c(O)c1
InChIKey: MOAGFOPIQFFLOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.38, ALogP 4.29, HBA 5, HBD 2, PSA 76.6, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3cccc(C)n3c2NCc2ccco2)cc1OC
InChIKey: IDWAPSXAPXTTPF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.42, ALogP 4.53, HBA 6, HBD 1, PSA 60.93, QED 0.55
Compound (SMILES): NC(=NOC(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: LTQSVJPEQQOBDH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.25, ALogP 1.47, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: CFULWBACNQDHFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.84, ALogP 5.37, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1
InChIKey: DIIOKAPUKRNPAJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11416 nM (pChEMBL 4.941999912261963)
Descriptors: MW 540.7, ALogP 6.8, HBA 6, HBD 0, PSA 55.15, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1OCC(O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DGDXBXONKMIQTG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.49, ALogP 2.52, HBA 6, HBD 2, PSA 113.01, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccc(C(=O)O)cc2)CCC/C1=C\c1ccc(C(=O)O)cc1
InChIKey: YVIZFBNYAKEZDA-KLCVKJMQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.38, ALogP 4.3, HBA 3, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4ccc(OC)c(OC)c4)CC(=O)N3C2)c(OC)c1
InChIKey: XCAOZCIANIBJEK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.55, ALogP 3.94, HBA 8, HBD 0, PSA 84.26, QED 0.63
Compound (SMILES): COc1ccc(CCN(Cc2cc3cccc(C)c3nc2O)C(=O)N2CCCC2)cc1OC
InChIKey: ZANNOZGEVZSSOJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.55, ALogP 4.53, HBA 5, HBD 1, PSA 75.13, QED 0.57
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccncc2)c2ccccc12
InChIKey: JQKXNGFCVBYUAP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 291.35, ALogP 3.55, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): Cn1nc(/C=C/c2ccccc2)ccc1=O
InChIKey: LLZYACOOTFNJNI-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.25, ALogP 1.95, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): COc1ccc(CN2C=C3C(=O)C(C)(OC(=O)CCc4ccccc4)C(=O)C=C3C=C2c2ccc(C#N)cc2)cc1
InChIKey: MTHZFZKCJMUMKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 544.61, ALogP 5.32, HBA 7, HBD 0, PSA 96.7, QED 0.28
Compound (SMILES): O=C(NCCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: NBNNGINQKQBMTP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.37, ALogP 3.26, HBA 6, HBD 2, PSA 101.39, QED 0.51
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: WHWPOSROHWRQBH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.94, ALogP 4.03, HBA 5, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): CC(C)(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: YGWMEQRRWHWZGS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 318.36, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)Oc1ccc(NC(=O)CCl)cc1C(=O)N2
InChIKey: MCYVKFXWVMREIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.74, ALogP 3.53, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCOc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc1OC
InChIKey: MWNLUHNKCBMKKU-DTQAZKPQSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54693 nM (pChEMBL 4.26200008392334)
Descriptors: MW 389.45, ALogP 5.22, HBA 4, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(Cl)c4)o3)ccc21
InChIKey: UMWMOLCPEVQKEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.96, ALogP 6.25, HBA 6, HBD 1, PSA 72.95, QED 0.3
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIKey: ASOFYVRQEGJUDN-AWNIVKPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.46, ALogP 4.9, HBA 3, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: LFMPKDUDFHIAFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 4.04, HBA 6, HBD 1, PSA 76.73, QED 0.61
Compound (SMILES): O=C(NNc1ccccn1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DBUQWANJMOJQOT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.79, ALogP 0.19, HBA 6, HBD 4, PSA 129.29, QED 0.44
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2nnc(-c3ccccc3Br)o2)c(C)c1
InChIKey: PIVYOJPJHZIUOH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.33, ALogP 4.38, HBA 8, HBD 0, PSA 82.52, QED 0.42
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(C)C)c(C)c2c1
InChIKey: FYTJXQIQFWPZMS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.35, ALogP 3.53, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): CCCNC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIKey: PKBZOZJLSKKRQZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.4, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)ccc1O
InChIKey: QPOSHVSRJBAGDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.43, ALogP 4.54, HBA 4, HBD 2, PSA 78.45, QED 0.53
Compound (SMILES): CCC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: BWAFLODPHBKWPC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 307.32, ALogP 4.84, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1c(CO)cc(CO)cc(CO)c1O
InChIKey: QMVFVYSXZNMEBK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 212.2, ALogP -0.77, HBA 5, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): Nc1ccccc1SCc1cn2ccccc2n1
InChIKey: LBAYFKVBSOPXGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.35, ALogP 3.21, HBA 4, HBD 1, PSA 43.32, QED 0.58
Compound (SMILES): CCCCCCNC(=O)c1cccc(-c2ccc(C)c3ccccc23)n1
InChIKey: UEHZIHWSMRNNNF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.47, ALogP 5.52, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1
InChIKey: NOSGJRCODXUOAO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIKey: TYNHPLJFWKDNTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 203.24, ALogP 2.41, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WMRHHRDZYIPISU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 503.6, ALogP 4.67, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1nnc(N2CCOCC2)c2nn(-c3ccccc3)c(C)c12
InChIKey: DTOKHTZUKCZDIQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 309.37, ALogP 2.27, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3s2)s1
InChIKey: IVAQBRLWAHPZPQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br
InChIKey: OKEVLHGJVPDWFD-LCYFTJDESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.26, ALogP 3.81, HBA 3, HBD 1, PSA 62.12, QED 0.65
Compound (SMILES): CCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: MMFXKZXNFAVXTF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.38, ALogP 3.28, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): Cl.OC(COc1cccc2ccccc12)CN1CCN(c2ccccn2)CC1
InChIKey: OOEBBDCPPBRULK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.46, ALogP 2.8, HBA 5, HBD 1, PSA 48.83, QED 0.73
Compound (SMILES): CC(C)CC(=O)NC(N=C(S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIKey: ACCZQFYCWSMYTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 467.88, ALogP 5.05, HBA 4, HBD 3, PSA 77.28, QED 0.25
Compound (SMILES): CN(C)Cc1cc(C(F)(F)F)ccc1C(O)(c1ccccc1)c1ccccc1
InChIKey: ZIJYGZOMZWSARO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.43, ALogP 5.05, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: GUOLXLXERAQASA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.37, ALogP 3.84, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): Clc1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: OVELIFYVTQLMNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.76, ALogP 4.14, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1
InChIKey: HDCPQQCZIGJHRM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.53, ALogP 3.47, HBA 6, HBD 0, PSA 62.74, QED 0.62
Compound (SMILES): CN(C)c1ccnc2sc(C(N)=O)c(N)c12
InChIKey: APQCIRNWAACMSD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 236.3, ALogP 1.04, HBA 5, HBD 2, PSA 85.24, QED 0.82
Compound (SMILES): Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1
InChIKey: OLEYDHPWPMZKIR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.2, ALogP 4.19, HBA 4, HBD 1, PSA 61.03, QED 0.62
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1
InChIKey: VHPDLDRANBFGMF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.5, ALogP 3.98, HBA 7, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O)c1
InChIKey: JJRWSQCBQCQCGB-CVEARBPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.18, ALogP 3.14, HBA 4, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIKey: MCDUCNHLDFBGMN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7620.45 nM (pChEMBL 5.119999885559082)
Descriptors: MW 317.35, ALogP 2.11, HBA 6, HBD 1, PSA 93.3, QED 0.67
Compound (SMILES): COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1
InChIKey: KARNTMVSDMMHPE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 555.43, ALogP 4.3, HBA 6, HBD 3, PSA 136.59, QED 0.23
Compound (SMILES): c1cc(CNc2ccc3c(c2)OCO3)ccn1
InChIKey: DTUPPQJARLKFDB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.25, ALogP 2.42, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): Cc1cccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: KKSOHENWFLATRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.54, ALogP 2.12, HBA 8, HBD 0, PSA 68.3, QED 0.48