lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: AETOWNJLSRNPAA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.52, ALogP 4.86, HBA 7, HBD 1, PSA 90.41, QED 0.41
Compound (SMILES): CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1
InChIKey: TUDLYWRFLDZAFJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  5220 nM (pChEMBL 5.2820000648498535)
Descriptors: MW 401.54, ALogP 5.35, HBA 4, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MOILRQCOJTVQJR-JVUNTEAGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 641.77, ALogP 5.97, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: IRAISASWLZJKLO-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  21200 nM (pChEMBL 4.673999786376953)
Descriptors: MW 334.42, ALogP 1.14, HBA 5, HBD 3, PSA 84.91, QED 0.77
Compound (SMILES): COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: KNIHFXMFUCCLGH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.27, ALogP 4.26, HBA 6, HBD 0, PSA 66.88, QED 0.54
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1=COCCO1
InChIKey: ZLBALECABDZFAP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.3, ALogP 1.85, HBA 7, HBD 1, PSA 78.91, QED 0.91
Compound (SMILES): CCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: RQALGBOYFSWXNZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.39, ALogP 3.95, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): N#CC(C#N)=c1ccc2c(c1)NC1(CCCCC1)N=2
InChIKey: WFPTWGXJURKSDH-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 250.3, ALogP 1.59, HBA 4, HBD 1, PSA 71.97, QED 0.76
Compound (SMILES): COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1
InChIKey: WBDIOHPYBSSOBO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.39, ALogP 2.24, HBA 7, HBD 2, PSA 114.08, QED 0.73
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F
InChIKey: KSVYPWJPODFWFB-MHWRWJLKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.37, ALogP 4.12, HBA 5, HBD 0, PSA 57.12, QED 0.58
Compound (SMILES): Cc1nc2cc3nc(C)sc3cc2s1
InChIKey: XUPHULZQAIVIGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.32, ALogP 3.52, HBA 4, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O
InChIKey: ZTYPEBFIDVXIEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.39, ALogP 3.05, HBA 5, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): CSCCC(NC(C)=O)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: VWRFWVKNUVYEDF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.47, ALogP 2.84, HBA 6, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1nnc(C(F)(F)F)s1
InChIKey: HNIRLBMQLSLDBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.5, ALogP 4.23, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: KQXGUMFOKFQRCK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 18470 nM (pChEMBL 4.730000019073486)
Descriptors: MW 423.91, ALogP 2.77, HBA 8, HBD 1, PSA 114.8, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: OTFNZDCCONHPIZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.62, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: WNFIBAMSQWHKEX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(c3nnnn3Cc3ccco3)C(C)C)c(O)nc12
InChIKey: LRBIOTSODMGLHL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.58, ALogP 4.25, HBA 9, HBD 1, PSA 102.33, QED 0.38
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1
InChIKey: QOVSPZOAZLWCIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.57, ALogP 3.73, HBA 6, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): O=c1cnc2cnc(OCc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OCRFPGKQVOPKJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.36, ALogP 2.95, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: GQKWBLRKKSSCQQ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 4.1, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: FRPXMXKGXZSZHG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.35, ALogP 2.11, HBA 5, HBD 0, PSA 69.67, QED 0.81
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: GPPPTUIUUOLGBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.26, ALogP 3.4, HBA 5, HBD 2, PSA 87.72, QED 0.87
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: CXLBXWWEDULTDH-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 275.36, ALogP 4.18, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/C=C/c1ccco1
InChIKey: RNVCZUVVNHJQAA-NYNQDTEKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.28, ALogP 2.09, HBA 5, HBD 1, PSA 92.76, QED 0.69
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: LBPJNDQXYKHHOI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.4, ALogP 1.74, HBA 6, HBD 2, PSA 81.59, QED 0.48
Compound (SMILES): Oc1ccc2cc3c4cc(Br)ccc4nc-3oc2c1O
InChIKey: FCQJIDKQZXICRE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.14, ALogP 4.26, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: RYDHSPJJPLZJMX-MDZDMXLPSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 3580 nM (pChEMBL 5.446000099182129)
Descriptors: MW 267.28, ALogP 3.04, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12
InChIKey: JXUCHAKTXGLSLB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.39, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: LHPDDBGADQDQLZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.6, ALogP 4.39, HBA 4, HBD 2, PSA 71.16, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1
InChIKey: UJMMTOFYGMTFAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): COc1ccc(Nc2ccccc2N)cc1.Cl
InChIKey: HVSCGGBMKWCYSY-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 214.27, ALogP 3.02, HBA 3, HBD 2, PSA 47.28, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21
InChIKey: DHEJWDFQQLTMFV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.5, ALogP 3.52, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VFUMIYRESDHHFS-UADVTRIOSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 625.7, ALogP 4.66, HBA 7, HBD 1, PSA 101.31, QED 0.29
Compound (SMILES): CCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIKey: QQWGJAPOKIMOPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  20701 nM (pChEMBL 4.684000015258789)
Descriptors: MW 360.89, ALogP 4.96, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: PMIRMJONPNYBQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.59, ALogP 3.49, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: HRLRDIXRNYARSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.46, ALogP 3.19, HBA 6, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(-c5ccccc5F)nn(C)c4s3)CC2)cc1
InChIKey: FYIPTLJERPYMPF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.55, ALogP 4.61, HBA 6, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: XCPXLPAJFDXQSJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.42, ALogP 3.57, HBA 6, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): CC(C)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: KDLVYURNHIOMKF-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.44, ALogP 4.26, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12
InChIKey: ZCKNVVFRDNVGHS-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 290.37, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
InChIKey: QZVLALCHSFACLK-UHFFFAOYSA-N
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 = 3786 nM (pChEMBL 5.420000076293945)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1
InChIKey: OSXGYYAJBRUXAH-WYMLVPIESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.39, ALogP 3.67, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)cnn2c(N)c1-c1ccccc1
InChIKey: HOXLUNPGBHFNJP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 11371 nM (pChEMBL 4.940000057220459)
Descriptors: MW 318.36, ALogP 4.09, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N
InChIKey: WWRZBXNMCDMKHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.54, ALogP 5.74, HBA 6, HBD 0, PSA 73.36, QED 0.49
Compound (SMILES): Nc1ccc(Nc2ccccc2N)cc1
InChIKey: DDLOISMWPUUWPL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 199.26, ALogP 2.59, HBA 3, HBD 3, PSA 64.07, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: GMFTUXQMPOLTIV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.3, ALogP 2.96, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1
InChIKey: OUQLNLLIMKLHQP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 273.31, ALogP 2.91, HBA 5, HBD 0, PSA 63.23, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(C(C#N)c3ccc(OC)cc3)C(c3ccccc3)C2)cc1
InChIKey: PQOONWXYKHRVJH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.48, ALogP 5.12, HBA 5, HBD 0, PSA 57.85, QED 0.58
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
InChIKey: LCGMLPPGXVKXSO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.48, ALogP 4.23, HBA 6, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12
InChIKey: IBGCCJPSMROWRG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.27, ALogP 4.24, HBA 5, HBD 1, PSA 55.98, QED 0.7
Compound (SMILES): Cc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1
InChIKey: VIRDXNLHYXNDFQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.53, ALogP 5.18, HBA 8, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccc(N(C)C)cc1
InChIKey: BBOIFOBVWJBYCF-PLOBCEGZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.42, ALogP 4.11, HBA 3, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C.[I-]
InChIKey: NGIYPOKIAWXJRX-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intracellular calcium level by cell based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 363.45, ALogP 2.83, HBA 2, HBD 0, PSA 9.03, QED 0.4
Compound (SMILES): CCNC(=O)Oc1cccnc1O
InChIKey: CNLUJDWHUYJSJZ-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.18, ALogP 0.9, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): CN(C(S)=Nc1cccnc1)c1ccc(O)cc1
InChIKey: AWBXRVFGPFVWHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 259.33, ALogP 2.84, HBA 3, HBD 2, PSA 48.72, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccc2)c(N=Nc2cccc3ccccc23)s1
InChIKey: QAEAFNVULNJJSX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4001 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.42, ALogP 5.96, HBA 5, HBD 1, PSA 63.63, QED 0.47
Compound (SMILES): CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1
InChIKey: FEGNGDZLEHJWID-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.3, ALogP 2.3, HBA 5, HBD 1, PSA 107.19, QED 0.84
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4ccncc4)sc3n2)cc1
InChIKey: BGCCAUJOMXNARX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.43, ALogP 4.03, HBA 6, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccc2O)c(O)c2ccccc21
InChIKey: PMPNTJQPLDGDLF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.3, ALogP 1.6, HBA 6, HBD 3, PSA 104.45, QED 0.67
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1(C)C
InChIKey: MWDXCMRAXBNEEH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.32, ALogP 3.46, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])s1
InChIKey: UUSQVTZBPLYRHV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.33, ALogP 2.9, HBA 6, HBD 0, PSA 85.04, QED 0.64
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)ccc1C
InChIKey: KLLOSLZJSAZTJZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 5.72, HBA 6, HBD 2, PSA 89.16, QED 0.29
Compound (SMILES): Cc1ccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)cc1
InChIKey: IGPQRWQMGLHBLQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 332.41, ALogP 3.1, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1
InChIKey: BHOZQYCAEWBMCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.42, ALogP 2.84, HBA 8, HBD 0, PSA 93.18, QED 0.47
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC
InChIKey: PVPILTHRWJFZAS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.05, ALogP 6.28, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1
InChIKey: IPCXCPLOFCSSCH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.41, ALogP 4.22, HBA 5, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
InChIKey: WUKZPHOXUVCQOR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.82, ALogP 1.52, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: AETOWNJLSRNPAA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.52, ALogP 4.86, HBA 7, HBD 1, PSA 90.41, QED 0.41
Compound (SMILES): CC(C)c1ccc2nc3sc(C(=O)N4CCc5ccccc5C4)c(N)c3cc2c1
InChIKey: TUDLYWRFLDZAFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.54, ALogP 5.35, HBA 4, HBD 1, PSA 59.22, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MOILRQCOJTVQJR-JVUNTEAGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 641.77, ALogP 5.97, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIKey: IRAISASWLZJKLO-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 334.42, ALogP 1.14, HBA 5, HBD 3, PSA 84.91, QED 0.77
Compound (SMILES): COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: KNIHFXMFUCCLGH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 12790 nM (pChEMBL 4.889999866485596)
Descriptors: MW 432.27, ALogP 4.26, HBA 6, HBD 0, PSA 66.88, QED 0.54
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1=COCCO1
InChIKey: ZLBALECABDZFAP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.3, ALogP 1.85, HBA 7, HBD 1, PSA 78.91, QED 0.91
Compound (SMILES): CCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: RQALGBOYFSWXNZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.39, ALogP 3.95, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): N#CC(C#N)=c1ccc2c(c1)NC1(CCCCC1)N=2
InChIKey: WFPTWGXJURKSDH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.3, ALogP 1.59, HBA 4, HBD 1, PSA 71.97, QED 0.76
Compound (SMILES): COc1cc2c(C#N)c(N3CCc4ccccc4C3)nc(N)c2c(N)n1
InChIKey: WBDIOHPYBSSOBO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 2.24, HBA 7, HBD 2, PSA 114.08, QED 0.73
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1F
InChIKey: KSVYPWJPODFWFB-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.37, ALogP 4.12, HBA 5, HBD 0, PSA 57.12, QED 0.58
Compound (SMILES): Cc1nc2cc3nc(C)sc3cc2s1
InChIKey: XUPHULZQAIVIGI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.32, ALogP 3.52, HBA 4, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O
InChIKey: ZTYPEBFIDVXIEU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 3.05, HBA 5, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): CSCCC(NC(C)=O)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: VWRFWVKNUVYEDF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.47, ALogP 2.84, HBA 6, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: KQXGUMFOKFQRCK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 31160 nM (pChEMBL 4.510000228881836)
Descriptors: MW 423.91, ALogP 2.77, HBA 8, HBD 1, PSA 114.8, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: OTFNZDCCONHPIZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.62, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: WNFIBAMSQWHKEX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: GQKWBLRKKSSCQQ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 4.1, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: FRPXMXKGXZSZHG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.11, HBA 5, HBD 0, PSA 69.67, QED 0.81
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: GPPPTUIUUOLGBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.26, ALogP 3.4, HBA 5, HBD 2, PSA 87.72, QED 0.87
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: CXLBXWWEDULTDH-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.36, ALogP 4.18, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/C=C/c1ccco1
InChIKey: RNVCZUVVNHJQAA-NYNQDTEKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.28, ALogP 2.09, HBA 5, HBD 1, PSA 92.76, QED 0.69
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: LBPJNDQXYKHHOI-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 369.4, ALogP 1.74, HBA 6, HBD 2, PSA 81.59, QED 0.48
Compound (SMILES): Oc1ccc2cc3c4cc(Br)ccc4nc-3oc2c1O
InChIKey: FCQJIDKQZXICRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.14, ALogP 4.26, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: RYDHSPJJPLZJMX-MDZDMXLPSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.28, ALogP 3.04, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12
InChIKey: JXUCHAKTXGLSLB-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 391.45, ALogP 4.39, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: LHPDDBGADQDQLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.6, ALogP 4.39, HBA 4, HBD 2, PSA 71.16, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1
InChIKey: UJMMTOFYGMTFAD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): COc1ccc(Nc2ccccc2N)cc1.Cl
InChIKey: HVSCGGBMKWCYSY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  42815 nM (pChEMBL 4.368000030517578)
Descriptors: MW 214.27, ALogP 3.02, HBA 3, HBD 2, PSA 47.28, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21
InChIKey: DHEJWDFQQLTMFV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 3.52, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VFUMIYRESDHHFS-UADVTRIOSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 625.7, ALogP 4.66, HBA 7, HBD 1, PSA 101.31, QED 0.29