lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: PIHVWTAQUNNJDE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.36, ALogP 3.65, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MUQOHWHUOIKAAC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.95, ALogP 3.65, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): CCO.N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CC(c3ccccc3)CC=C12
InChIKey: JDJWMPBMYHCQFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.45, ALogP 4.07, HBA 5, HBD 1, PSA 110.28, QED 0.85
Compound (SMILES): Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1
InChIKey: PYKSRSIOMWAHKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.41, ALogP 3.31, HBA 6, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1O
InChIKey: SEPMZICKAWDUQV-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 401.89, ALogP 4.49, HBA 5, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccncc1
InChIKey: QZAXDRGPEALUFX-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 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 290.75, ALogP 3.53, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccco1
InChIKey: PGPIYRJWJVHRHQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 2.94, HBA 4, HBD 1, PSA 64.24, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccccc2)C(=O)[C@@]2(O)c3ccccc3O[C@@]12c1ccccc1
InChIKey: DSFLNGOXRPJLFL-JQOLTRQRSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.43, ALogP 3.32, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)cc1Cl)N(C)C
InChIKey: JTQOEJJFBNCVPV-SOFGYWHQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.15, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CCC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)NC(=O)NC1=O
InChIKey: QZPHTEXHTQKRBC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 377.44, ALogP 2.83, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): Br.CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: GFIGWAJEIMHJJB-LINSIKMZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1
InChIKey: DPXKHAYZMILRSZ-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 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc(C)c1C
InChIKey: VGHUAKJVPRGBDI-BQYQJAHWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.38, ALogP 3.79, HBA 5, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3cccc(C)c3C)n2)o1
InChIKey: JWYVUVCXGGLFAI-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 458.52, ALogP 3.21, HBA 7, HBD 1, PSA 106.15, QED 0.43
Compound (SMILES): C1CCN(c2nc3nonc3nc2N2CCCCC2)CC1
InChIKey: AQSWVPYBAFCHAH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.36, ALogP 1.99, HBA 7, HBD 0, PSA 71.18, QED 0.84
Compound (SMILES): CC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1
InChIKey: ZIYRGYNGBJITHY-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 317.16, ALogP 3.73, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Clc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: UVIBAJPAVLHXIC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 229.67, ALogP 4.15, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3cc4c(cc3nc1O)OCO4)N(C(=O)C1CC1)CC2
InChIKey: CAHWJYJIYUQCJM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.48, ALogP 3.57, HBA 7, HBD 1, PSA 90.35, QED 0.65
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1ccc(F)cc1
InChIKey: WZJWDOBMVCUFQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.51, ALogP 4.84, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: VGHRUSFPIZAOSY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.27, ALogP 2.71, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)C2
InChIKey: AOFYSCZCDJGRLG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 1.79, HBA 3, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1nc(-c2ccccc2)sc1-c1ccc(C)cc1
InChIKey: ZPCAEEJXXHJCJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.54, ALogP 5.75, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1
InChIKey: LRDGMGPZKQGDTF-UZRWQFJNSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 496.58, ALogP 7.11, HBA 3, HBD 2, PSA 67.43, QED 0.29
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: FXMHWKWMNOTNCX-PWFBPAKSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 574.75, ALogP 7.83, HBA 3, HBD 2, PSA 75.27, QED 0.19
Compound (SMILES): CC1(C)CC(N=C(S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1
InChIKey: OIJBQXGZUNVIRM-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 336.46, ALogP 3.6, HBA 4, HBD 3, PSA 79.56, QED 0.26
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCC(C(N)=O)CC1
InChIKey: YSQAYCFNFHTISB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.84, ALogP 1.74, HBA 5, HBD 3, PSA 117.52, QED 0.67
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CVWIVUSLQXYIAI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.49, ALogP 1.75, HBA 10, HBD 0, PSA 105.31, QED 0.33
Compound (SMILES): N#Cc1c(N)sc2c1CCCCCC2
InChIKey: FFMNIWGELAUZIJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.31, ALogP 2.86, HBA 3, HBD 1, PSA 49.81, QED 0.71
Compound (SMILES): O=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: SQNMGHNAUOATMD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3013 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.29, ALogP 2.03, HBA 7, HBD 1, PSA 94.68, QED 0.84
Compound (SMILES): CCN(C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C1CCS(=O)(=O)C1
InChIKey: CERBKJPCHDZOFK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.55, ALogP 3.24, HBA 6, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): Nc1ccc(Cl)c(Cl)c1
InChIKey: SDYWXFYBZPNOFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CCc1ccc(NCc2nc(-c3ccccc3)no2)cc1
InChIKey: IQYRLKVBFFUTMK-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 279.34, ALogP 3.91, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1
InChIKey: JBOMRTLUEDHASI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 277.35, ALogP 2.99, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CCOC(=O)c1sc(N)c(C(=O)OCC)c1C
InChIKey: DGVXLHAJVRRLGV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.31, ALogP 1.99, HBA 6, HBD 1, PSA 78.62, QED 0.83
Compound (SMILES): COc1ccc(C2C(C#N)=C3NC(=O)c4c(sc5c4CCCCC5)N3C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: JTOGBWFWZMSAIG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 499.64, ALogP 5.75, HBA 6, HBD 1, PSA 82.43, QED 0.53
Compound (SMILES): CCOCCCNc1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-]
InChIKey: JEAJWODUGIIPII-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 375.43, ALogP 3.11, HBA 6, HBD 1, PSA 101.78, QED 0.32
Compound (SMILES): Cc1ccccc1OCCSCc1nc2ccccc2[nH]1
InChIKey: PFVBTKVGGOKVPL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.41, ALogP 4.18, HBA 3, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): CCOC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: YOSPONXKDVXMFG-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 367.41, ALogP 2.17, HBA 9, HBD 1, PSA 99.64, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1
InChIKey: WVWAJYFHGXODGD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.52, ALogP 1.63, HBA 8, HBD 0, PSA 88.1, QED 0.6
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CNCCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: ZEBRFTDXAPCJFK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.59, ALogP 3.68, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)cc1
InChIKey: LFMAAMGOJLKACW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.41, ALogP 4.22, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1nc2ccccc2s1
InChIKey: LZNGQHLOVFEYFL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 415.46, ALogP 2.93, HBA 9, HBD 2, PSA 123.15, QED 0.44
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc4c3sc3ccccc34)c12
InChIKey: DEVPNNKKGPZYFO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 39810 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.56, ALogP 5.4, HBA 9, HBD 0, PSA 69.38, QED 0.35
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12
InChIKey: BBXXJKHZFAFARR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIKey: RBEUAXOSGXEKQB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.13, ALogP 3.84, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): Cc1cc2oc(=O)cc(CSc3nc(N)cc(N)n3)c2cc1C(C)C
InChIKey: WJMACFHBDBNLAX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.45, ALogP 3.47, HBA 7, HBD 2, PSA 108.03, QED 0.42
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCCC1
InChIKey: VLVGVFYHJZVVNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.49, ALogP 2.35, HBA 6, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1
InChIKey: CZXDVLDIYPLPAX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.39, ALogP 1.87, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)cc1
InChIKey: AOZLPKVXURYADP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.47, ALogP 4.53, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cl.OCCNCc1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: HFFDPZLYDBIMKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.67, ALogP 3.76, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nccs2)o1
InChIKey: WXPPKRVWDCVHPH-SNAWJCMRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.28, ALogP 2.7, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1
InChIKey: AZXKMZCQUTZXJD-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 351.41, ALogP 3.34, HBA 4, HBD 3, PSA 87.24, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: HOVHYFQFZWILHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.39, ALogP 2.33, HBA 5, HBD 2, PSA 96.55, QED 0.73
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(O)c1
InChIKey: UBBPRYCMHMVSJU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.27, ALogP -0.02, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): N=c1oc2ccccc2cc1-c1nc(-c2ccccc2)cs1
InChIKey: ZSKCVLRZLOTPNS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.37, ALogP 4.7, HBA 4, HBD 1, PSA 49.88, QED 0.58
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIKey: XGIPRSUYSPWCFE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.44, ALogP 3.47, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YWGHGCJAMJLCIC-JXMROGBWSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 421.93, ALogP 4.77, HBA 4, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIKey: WBISOWJUAJRSMF-LBPRGKRZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 2.43, HBA 5, HBD 3, PSA 113.18, QED 0.7
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: CQPOLJWPNDPZOZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 398.56, ALogP 2.9, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: ODFFBOFWIMRVHN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 237.28, ALogP 2.54, HBA 5, HBD 1, PSA 68.02, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC(C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIKey: JPTIVFVHGKPGPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 533.56, ALogP 5.04, HBA 7, HBD 2, PSA 144.71, QED 0.18
Compound (SMILES): CCN1C(=O)/C(=C/Nn2cnnc2)SC1=S
InChIKey: NCJKKWOZBYFFDS-UTCJRWHESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.33, ALogP 0.54, HBA 7, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): O=C1CCCC/C1=C/Nc1ccc(C(=O)O)cc1
InChIKey: PWYHWFYLCYYBNO-LUAWRHEFSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.28, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): Cn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21
InChIKey: HRWXGUUUFKUJDX-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.5, ALogP 3.98, HBA 6, HBD 1, PSA 104.33, QED 0.64
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: COAYRPMKQRCDKE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 486.53, ALogP 3.04, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1
InChIKey: HTVQJHUZCUMWNI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.85, ALogP 4.23, HBA 8, HBD 1, PSA 128.23, QED 0.25
Compound (SMILES): COc1ccc(Oc2ccccc2C=O)cc1
InChIKey: ZPGJUBFCROCTOT-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.25, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O
InChIKey: UVOSUWLLKRUOTH-PDGQHHTCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 543.67, ALogP 2.26, HBA 10, HBD 1, PSA 113.32, QED 0.32
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O
InChIKey: SUSAFVMLGPLVFT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.38, ALogP 2.06, HBA 5, HBD 1, PSA 84.94, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)C2CC2)C3CCC1
InChIKey: VUFZGYDWSOSQLG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.4, ALogP 3.58, HBA 2, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1C
InChIKey: YFIUPJAXWIQKBU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CCOc1c(CNCCCSc2nc(C)cc(C)n2)cccc1OC.Cl
InChIKey: WPACFHPWMAPDGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.51, ALogP 3.77, HBA 6, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: DZOUUKYQLDDNKN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.42, ALogP 3.09, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl
InChIKey: SUOWMZPHLVFWFN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2902 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.66, ALogP 4.81, HBA 5, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2c(nc3sccn32)s1
InChIKey: CATGYEMZWVBEBS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.85, ALogP 4.19, HBA 5, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)ncn32)s1
InChIKey: ZIVUMYLKZJDCPY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.53, ALogP 2.65, HBA 8, HBD 1, PSA 86.86, QED 0.46
Compound (SMILES): Clc1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cn1
InChIKey: FEVUYPDYBLXQOV-XJOGIMSCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.03, ALogP 6.21, HBA 4, HBD 0, PSA 41.91, QED 0.32
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1-c1ccccc1
InChIKey: OXRLHJQBAYBLPI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 413.52, ALogP 3.98, HBA 6, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): Cc1ccccc1N1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JWSRJFBZZLXWFB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.44, ALogP 3.4, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1
InChIKey: WGBNXTQCGASEJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.6, ALogP -0.09, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): Cc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1
InChIKey: VFLQKCDHKJKXAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.4, ALogP 4.97, HBA 3, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): COc1ccc(N(CC(O)Cn2nnc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UYYMHZAIHIITQC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.54, ALogP 3, HBA 7, HBD 1, PSA 97.55, QED 0.44
Compound (SMILES): CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)CC(=O)NC(C)(C)C
InChIKey: PWBQIMXLVCERBM-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 366.42, ALogP 1.78, HBA 6, HBD 2, PSA 113.81, QED 0.54
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccccc3)ccc21
InChIKey: OSAPQKPCMMYLNH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.45, ALogP 3.41, HBA 4, HBD 3, PSA 71.31, QED 0.29
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc2c(c1)nc1n2CCOC1
InChIKey: VVNJVLYLGZNCQJ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.41, ALogP 2.85, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1OC
InChIKey: XDGQLAOUUWDYDY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.59, ALogP 4.53, HBA 7, HBD 1, PSA 73.55, QED 0.4
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F
InChIKey: SYFKAYNKTDBKDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.42, ALogP 4.16, HBA 5, HBD 2, PSA 80.05, QED 0.51
Compound (SMILES): Cc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: UURMYOCEFKNIOC-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 400.93, ALogP 4.78, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1.[Cl-]
InChIKey: GHJIMOGOPSROEA-UHFFFAOYSA-M
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 433.45, ALogP 4.57, HBA 4, HBD 0, PSA 44.34, QED 0.44
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIKey: RAOMXIWCECZUSG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.35, ALogP 3.54, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2n1)NC1CCCCCC1
InChIKey: QYPYBORVOYFBNI-VAWYXSNFSA-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 295.39, ALogP 3.48, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CCOc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1
InChIKey: PTLBVQKAPUXOIW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.48, ALogP 6.53, HBA 4, HBD 1, PSA 51.47, QED 0.34
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3cccc(O)c3)sc2c1
InChIKey: OCVXGVFZZCDGAM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.48, ALogP 4.99, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): O=C(O)/C=C\c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-RQOWECAXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1ccc(COc2ccccc2)o1
InChIKey: IKOPCQYHELSJOB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.34, ALogP 3.57, HBA 5, HBD 1, PSA 64.36, QED 0.78