lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(SCC(=O)NC2CCCC2)s1
InChIKey: WOEWVUCFBKRTEM-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 257.38, ALogP 2, HBA 5, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccncc2)c1
InChIKey: CCNFPVJFSPDTGE-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 226.28, ALogP 2.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccc(/C(=C/Nc2cccc(Br)c2)C(C)=O)cc1OC
InChIKey: ZOWHLVLONWWTKD-LFIBNONCSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8997.87 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.25, ALogP 4.51, HBA 4, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n(C)c1=O
InChIKey: HRPBTEXCKFWRKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.41, ALogP 1.47, HBA 9, HBD 1, PSA 103.81, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: RZGHDLCITQAWNG-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 418.47, ALogP 2.85, HBA 6, HBD 1, PSA 94.17, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccn1
InChIKey: DCFJNYDTJPKYMC-GQCTYLIASA-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 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)cc1C
InChIKey: TUESIPBFBZGZJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 3.65, HBA 4, HBD 1, PSA 75.29, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3cccc(F)c3)N4)CC2)cc1
InChIKey: QDJHEZDRZWBBSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.63, ALogP 4.46, HBA 6, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)C2)c1
InChIKey: NPIVKWDWLUWVIF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.31, ALogP 1.5, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIKey: JZJHZJWHZGTAJB-IMNQGCBZSA-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 460.6, ALogP 3.27, HBA 7, HBD 0, PSA 76.15, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3
InChIKey: QFCVYPFXHGSCGM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.62, ALogP 4.88, HBA 7, HBD 2, PSA 80.9, QED 0.45
Compound (SMILES): CCOC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: KGJJXJHOKPQOQK-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 310.34, ALogP 0.31, HBA 8, HBD 0, PSA 104.04, QED 0.73
Compound (SMILES): CCCCc1nnc(NC(=O)CSc2nc(O)c(-c3ccccc3)c(O)n2)s1
InChIKey: CDADWVDLAIVMCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.52, ALogP 3.48, HBA 9, HBD 3, PSA 121.12, QED 0.38
Compound (SMILES): CCC1C(=O)Nc2ccccc2N1C(=O)COc1ccccc1
InChIKey: ICSBKKIWEOGIFU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.35, ALogP 2.83, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1
InChIKey: YHMNYNWESRGRBN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.33, ALogP 2.42, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): CCN=C(S)NNC(=O)c1csc2c1CCC(C)C2
InChIKey: OBBAZFAVESKXEV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.45, ALogP 2.41, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CC(C)Cc1csc(NC(=O)c2ccc(Cl)cc2)c1C(=O)O
InChIKey: LOHYQHHVIJAKCW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.83, ALogP 4.55, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: SMHOEZZAXOTQSA-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 474.54, ALogP 3.16, HBA 7, HBD 1, PSA 115.15, QED 0.47
Compound (SMILES): COc1ccc(CN2CCN(CCSc3ccc(C)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: AVGVZLBSYSKFBI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.59, ALogP 3.93, HBA 6, HBD 0, PSA 34.17, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(C)nc1C
InChIKey: MJBCIRZWQXRWDD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.36, ALogP 1.86, HBA 7, HBD 2, PSA 140.53, QED 0.45
Compound (SMILES): COC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: MFHQYJJVWCIQEQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 425.46, ALogP 2.09, HBA 8, HBD 0, PSA 100.6, QED 0.56
Compound (SMILES): CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JMBGDQSXJHLFTO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 210.28, ALogP 3.95, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CCCN=C(S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
InChIKey: LLXNZOXXRXBPLI-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 349.52, ALogP 4, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)c1
InChIKey: JWNQHRJEUCCYAM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.45, ALogP 5.57, HBA 7, HBD 1, PSA 111.16, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1
InChIKey: FIXMCKHFAUBEKQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.51, ALogP 2.54, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(CCC1CCCC1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: QUPHHMSUFLYQKP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.55, ALogP 2.23, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1
InChIKey: YOBHTSOKMSSRMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.49, HBA 6, HBD 2, PSA 98.78, QED 0.68
Compound (SMILES): CC(C)(C)C1CCC2(CC1)N=C(S)N(c1ccccc1)N2
InChIKey: QWAXYQCBALTPRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.48, ALogP 4.23, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc32)cc1
InChIKey: FAIZAGVFKFRNMX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 340.4, ALogP 3.44, HBA 6, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CCN(CC(=O)Nc1cc(OC)ccc1OC)Cc1nc(O)c2ccccc2n1
InChIKey: XXUQRKPAXPDBMG-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.45, ALogP 2.81, HBA 7, HBD 2, PSA 96.81, QED 0.6
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnn1S(=O)(=O)c1ccc(F)cc1
InChIKey: MIQDORCMUFFCCO-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 356.38, ALogP 2.88, HBA 6, HBD 0, PSA 69.26, QED 0.57
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: HMBAJFCJKSNTMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 2.96, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIKey: MNUVQDHQXFVJIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.38, ALogP 2.61, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): O=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1)N1CCCCC1
InChIKey: ZAOBCSVTFGFFJM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 483.61, ALogP 4.23, HBA 6, HBD 0, PSA 64.31, QED 0.55
Compound (SMILES): CCOC12NC(=O)CC(=O)N1C(c1ccccc1)=CS2
InChIKey: YMDGENNTWOQAIM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.34, ALogP 1.73, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCn1c(S)nnc1-c1ccncc1
InChIKey: ABRXECVGFQUVGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 206.27, ALogP 1.65, HBA 5, HBD 1, PSA 43.6, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: JWMLYGXZGJHSKM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.4, ALogP 3.91, HBA 6, HBD 1, PSA 94.36, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: HGYDVWVXAJECBR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.5, ALogP 2.9, HBA 6, HBD 2, PSA 113.62, QED 0.61
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cc(OC)c4c(c3)OCO4)nc2-c2ccccc2)cc1
InChIKey: JEQKOHNSCAOBLY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.43, ALogP 5.16, HBA 5, HBD 1, PSA 65.6, QED 0.5
Compound (SMILES): CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1O
InChIKey: ATNQPCAKOUNXBK-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 421.45, ALogP 1.43, HBA 8, HBD 3, PSA 118.89, QED 0.49
Compound (SMILES): Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: KBKGZMIZNWUBND-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 354.37, ALogP 0.92, HBA 6, HBD 0, PSA 84.62, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1OCC
InChIKey: ZUGLXUICBLRVKR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 434.5, ALogP 2.81, HBA 7, HBD 1, PSA 86.86, QED 0.44
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc(C)c2C)c1
InChIKey: WPOAXLWDWBLGLH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(c3ccco3)N3CCCCC3)cc2)cc1
InChIKey: QDBVDKRILFNIJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.62, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): CNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: DCISCVIJIDYKDT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 266.3, ALogP 2.78, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: YXLOAIDNWUVUHU-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 491.56, ALogP 4.25, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc(NC(=O)C3CCCCC3)ccc21
InChIKey: BEDODXXXXLQLII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.53, ALogP 4.12, HBA 4, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1
InChIKey: QUKOJVMYNYIFQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.39, ALogP 1.89, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CCC(CC)NCc1ccc(OC)cc1OC
InChIKey: ABKLHMFETKGKJI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.34, ALogP 2.98, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1cc2oc(=O)cc(-c3ccc(-c4ccc(F)c(Cl)c4)cc3)c2c(OC)c1OC
InChIKey: CUSPIAHPFVPJQZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.85, ALogP 5.95, HBA 5, HBD 0, PSA 57.9, QED 0.36
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccs1
InChIKey: GGUYFOYPKJFLOG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.3, ALogP 3.86, HBA 4, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1
InChIKey: ROBYGIXOKBGDAJ-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 467.48, ALogP 5.73, HBA 6, HBD 1, PSA 98.75, QED 0.32
Compound (SMILES): CC(C)CCN1C(=O)c2ccccc2CC1(C)C(=O)NC1CCCCC1
InChIKey: IEVOHYDGMZXYCJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.51, ALogP 3.94, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: COZVLADJITWIFK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.51, ALogP 3.39, HBA 8, HBD 0, PSA 73.36, QED 0.58
Compound (SMILES): CN(C)c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1.[Cl-]
InChIKey: MRXXQWCKZGZIEB-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2598 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.41, ALogP 3.59, HBA 2, HBD 0, PSA 24.19, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(=N)n(N)cnc4c23)cc1
InChIKey: BZXMXJACPBIIGF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 3.03, HBA 8, HBD 2, PSA 106.88, QED 0.42
Compound (SMILES): CCOC(=O)CCN(c1ccccc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C
InChIKey: PKUUVUBPKUVWHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.51, ALogP 4.11, HBA 6, HBD 0, PSA 89.71, QED 0.5
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIKey: JUAYANHDMVOVCJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.43, ALogP 2.85, HBA 6, HBD 1, PSA 105.67, QED 0.48
Compound (SMILES): CC(CN1CCCCC1)OC(=O)/C=C/c1ccccc1.Cl
InChIKey: FKFZAUOSLAONTM-ASTDGNLGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: FXNHIHKKVRYEFR-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 378.52, ALogP 2.51, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12
InChIKey: NSOCEIMJVDDWHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.89, ALogP 3.87, HBA 5, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
InChIKey: GCODKRONMMOXPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 2.4, HBA 6, HBD 2, PSA 105.57, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: CJLRWBWOERDTNR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 337.42, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1OC(=O)c1cc2ccccc2oc1=O
InChIKey: JZVDRUGLTOJTLQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.29, ALogP 2.8, HBA 6, HBD 0, PSA 82.81, QED 0.42
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: YAFURKYVZHYYFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.31, ALogP 1.76, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: PUQZRTAKHVBNGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.56, ALogP 4.37, HBA 6, HBD 1, PSA 84.42, QED 0.48
Compound (SMILES): CC(C)c1cc(C(=O)NC2CCCCC2)no1
InChIKey: ROSZFDQYFYLYFY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.31, ALogP 2.86, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: NINGYHNTOIRDTR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.54, ALogP 3.35, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NCn2c(=O)oc3ccccc32)cc1
InChIKey: PMSVHKFEYSVSAS-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.33, ALogP 2.84, HBA 6, HBD 1, PSA 73.47, QED 0.73
Compound (SMILES): CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: MKMOAAUKKIBCGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 4.05, HBA 5, HBD 1, PSA 78.35, QED 0.72
Compound (SMILES): COC(=O)c1c(C)n(-c2ccccc2)c2ccc(O)cc12
InChIKey: TZVSNBUGRJWZJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 3.43, HBA 4, HBD 1, PSA 51.46, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NC3CCCCCC3)c2)CC1
InChIKey: DBQNDIBEOPEMIS-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 423.58, ALogP 2.79, HBA 4, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): S=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
InChIKey: MNCCTWNPQIKKCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.49, ALogP 3.37, HBA 4, HBD 2, PSA 45.76, QED 0.81
Compound (SMILES): COCCNC(=O)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccco1
InChIKey: ORMXZERYCGCFMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 1.76, HBA 5, HBD 2, PSA 97.64, QED 0.66
Compound (SMILES): COc1cc(C2CC(=O)Oc3cc(C)c(Cl)cc32)cc(OC)c1OC
InChIKey: SJVGUWFQCHUCAI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.81, ALogP 4.12, HBA 5, HBD 0, PSA 53.99, QED 0.6
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)cc1Cl
InChIKey: SREQYVJAJAEYBN-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 310.95, ALogP 3.56, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: VTJXABDQSDEHJW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.43, ALogP 2.79, HBA 6, HBD 1, PSA 71.95, QED 0.63
Compound (SMILES): CC(C(=O)N(C)c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: LMGYOMDIFYVFSK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.45, ALogP 2.5, HBA 3, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): CC1CCN(C(=O)/C(=C/c2ccccc2Cl)c2ccccc2)CC1
InChIKey: RVIWMYNXGYVFNE-XDJHFCHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.87, ALogP 5.14, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1
InChIKey: IZHWDKBLHYJPOP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.45, ALogP 3.18, HBA 6, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccccc1Cl
InChIKey: MTIGVNBPQVLRLS-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 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COc1ccc(Nc2oc(/C=C3/SC(=S)N(CC4CCCO4)C3=O)nc2C#N)cc1
InChIKey: DXPHGFRWZPLPDG-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.52, ALogP 3.68, HBA 9, HBD 1, PSA 100.62, QED 0.53
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1C
InChIKey: ASLRHQKVEGAHGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.49, ALogP 2.39, HBA 9, HBD 2, PSA 108.01, QED 0.53
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1
InChIKey: UESZMNJGWRXXDH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.53, ALogP 3.61, HBA 7, HBD 1, PSA 93.01, QED 0.63
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2
InChIKey: RVGXFQLKWFQFMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.63, ALogP 2.16, HBA 9, HBD 1, PSA 128.31, QED 0.48