lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: YZDMPADEPFDHAN-WAYWQWQTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.29, ALogP 2.95, HBA 6, HBD 1, PSA 66.02, QED 0.69
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1
InChIKey: KTPBMRRITWYSQL-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.98, ALogP 4.04, HBA 6, HBD 0, PSA 100.83, QED 0.37
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: KJKRGXHZDVIXML-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): COc1cccc2cc(NC(=O)C3CCCCC3)c(=O)oc12
InChIKey: WVUQUXZEAUCRBK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.34, ALogP 3.32, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1
InChIKey: HRGJNFREJQCGFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.32, ALogP 3.2, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@@]43[C@@H]65)C2)C1
InChIKey: SLIRURSWQCRWFG-QIROGMKMSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 810.99, ALogP 3.85, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(O)c1c(OCc2ccccc2)ncnc1OCc1ccccc1
InChIKey: GPFODBUBOBYKBV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.39, ALogP 3.69, HBA 5, HBD 1, PSA 64.47, QED 0.71
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N
InChIKey: MEYDQTXPLFHAEL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.71, ALogP 2.89, HBA 4, HBD 1, PSA 68.87, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: PAPXKRBBIRBYGN-SOFGYWHQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.33, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12
InChIKey: VZELEVCSLRBHEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 3.89, HBA 7, HBD 1, PSA 82.15, QED 0.53
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: VFWAYABEXPFYFI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 515.82, ALogP 5.62, HBA 5, HBD 3, PSA 111.1, QED 0.33
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1
InChIKey: YOSLWDWLSVJQDW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.38, ALogP 1.21, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: YWVPGMVSJHJYKJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.26, ALogP 2.89, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C
InChIKey: ZLQGFXVCBBCBJQ-WQRHYEAKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.45, ALogP 3.67, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CC[C@]1(O)CC(O[C@@H]2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
InChIKey: ZJBMQVPEJHVSQA-UGFJAMMYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 585.61, ALogP 1.86, HBA 12, HBD 5, PSA 183.29, QED 0.22
Compound (SMILES): COc1cccc(-c2nc(N3CCNCC3)c3ccccc3n2)c1
InChIKey: CKXCKYOFERQQHZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.4, ALogP 2.72, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1ccccc1OCc1nnc(SCC(=O)c2cc(Cl)ccc2OC)o1
InChIKey: DXXCQKDBZPLXDA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.87, ALogP 4.29, HBA 8, HBD 0, PSA 83.68, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2-c2ccc(C)cc2)cc1
InChIKey: HHFSBZJZAZOLMF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3826.05 nM (pChEMBL 5.420000076293945)
Descriptors: MW 469.63, ALogP 4.1, HBA 5, HBD 1, PSA 83.13, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1ccccc1
InChIKey: OOKMUPQNYCIXMA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 255.32, ALogP 3.87, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1
InChIKey: BMFPEWIIBMVNKB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.37, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@H]2CCN(CC)C2)c1O
InChIKey: RKXSQHTWNMDLJM-LLVKDONJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.85, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c1C
InChIKey: NDPRWJYTBHWAPO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.46, ALogP 3.81, HBA 6, HBD 1, PSA 50.91, QED 0.88
Compound (SMILES): CC1CC(C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1
InChIKey: RMGSHFLWPYKYIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.8, ALogP 4.35, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): O=C(OC1CCc2ccccc2C1=O)c1ccccc1O
InChIKey: KBKCSNLMHHVGBM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1
InChIKey: TXBMXXMUNIGHPA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 2.95, HBA 6, HBD 0, PSA 76.57, QED 0.72
Compound (SMILES): O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(c2ccccn2)CC1
InChIKey: WWXGUANLVAIXOE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 407.54, ALogP 3.64, HBA 6, HBD 0, PSA 52.57, QED 0.66
Compound (SMILES): COc1ccc2ccccc2c1/C=C\C(=O)c1ccccc1
InChIKey: IUVAYOLBKVEQQG-SEYXRHQNSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1
InChIKey: KTPVZAAOZCLGTA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.44, ALogP 3.59, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): c1ccc2c(NC3CC3)nc(-c3ccoc3)nc2c1
InChIKey: NLSDFRVYVAISOU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)c1C
InChIKey: GMZBMDOUZLUAMY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4100.83 nM (pChEMBL 5.38700008392334)
Descriptors: MW 339.15, ALogP 2.95, HBA 4, HBD 2, PSA 100.92, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: YGFFRSMVZBWZAC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 332.36, ALogP 2.72, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1
InChIKey: DJRSZCYEBAEORN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.55, ALogP 3.95, HBA 6, HBD 1, PSA 76.56, QED 0.61
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1
InChIKey: LPOKFBQPZOCLMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.56, ALogP 4.31, HBA 9, HBD 1, PSA 100.64, QED 0.35
Compound (SMILES): Clc1ccccc1CSc1nnc(/C=C/c2ccccc2)o1
InChIKey: NIDSYCJILKJDNL-ZHACJKMWSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.82, ALogP 5.19, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccccc2)n1
InChIKey: SBLXKBJVWSEVQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.29, ALogP 4.37, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1cc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)ccc1OC(C)C
InChIKey: ORYKRPIMMBBRJU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.51, ALogP 4.09, HBA 6, HBD 2, PSA 74.59, QED 0.73
Compound (SMILES): CCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S
InChIKey: UMAOLLLRFPHFBM-LGMDPLHJSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.63, ALogP 3.84, HBA 8, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIKey: OSESDAJIOWFKNQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.36, ALogP 3.67, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C
InChIKey: APYOIVQZTSVOAN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.38, ALogP 3.48, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCCC(N=C(S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2
InChIKey: HXGHHMVEEJLYLB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.57, ALogP 4.43, HBA 2, HBD 2, PSA 33.62, QED 0.42
Compound (SMILES): NNc1ncnc2sc3c(c12)CCC3
InChIKey: VZXTYNJVVIGIIQ-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 206.27, ALogP 1.47, HBA 5, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): Cc1cc(N=Nc2ccccc2C(=O)O)c(C)c(C)c1O
InChIKey: XVPOJLRWFQRPTI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.31, ALogP 4.43, HBA 4, HBD 2, PSA 82.25, QED 0.82
Compound (SMILES): CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: KOXXLTFEQSOBHX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.53, ALogP 4.26, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1
InChIKey: XTWBCHZDKPATDT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.42, ALogP 5.02, HBA 4, HBD 0, PSA 56.78, QED 0.35
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
InChIKey: RAVNFJBKYUTEIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.27, ALogP 3.08, HBA 7, HBD 2, PSA 104.29, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
InChIKey: HNVKGSYCHWBONS-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 415.47, ALogP 2.7, HBA 6, HBD 0, PSA 86.05, QED 0.6
Compound (SMILES): Fc1ccccc1C1CC(c2ccco2)=Nc2ccccc2S1
InChIKey: NNGUFOMHTYTWMN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.39, ALogP 5.78, HBA 3, HBD 0, PSA 25.5, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccn2)ccc1C
InChIKey: GFDIHVUILJTFLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.44, ALogP 2.67, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1
InChIKey: JGFHGPJNFQSULA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.32, ALogP 2.57, HBA 5, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): COC(=O)C1=CN(CCCN2CCCC2=O)C=C(C(=O)OC)C1c1cccs1
InChIKey: AVBKNJVCVKDZGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.49, ALogP 2.27, HBA 7, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: WJUBJZHMRWXSHL-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 265.28, ALogP 3.59, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1
InChIKey: YIUISIOBTIMXEL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1O
InChIKey: LCMASBMIPGOXBS-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 284.27, ALogP 2.37, HBA 5, HBD 2, PSA 71.03, QED 0.79
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: JFTQXSVFUSVMTD-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.39, ALogP 4.27, HBA 3, HBD 2, PSA 46.51, QED 0.43
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: JOOPLGZJTPGQQR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.99, ALogP 6.35, HBA 6, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: KCAXKKFYABLRDV-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 487.62, ALogP 3.88, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HIRSGRKIBRGGJX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 2.11, HBA 5, HBD 1, PSA 81.04, QED 0.92
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN4CCCCC4)c32)cc1.Cl
InChIKey: JEBJJTQGDRPFNX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 4.55, HBA 6, HBD 1, PSA 80.77, QED 0.51
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1
InChIKey: MTYXGYZCWNNXTK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.57, ALogP 5.58, HBA 7, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1
InChIKey: UIICAWPUTNYKGD-MDWZMJQESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.34, ALogP 2.56, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): Oc1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIKey: RQMBVQYGPRMKDV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3150 nM (pChEMBL 5.501999855041504)
Descriptors: MW 374.24, ALogP 5.17, HBA 4, HBD 1, PSA 55.24, QED 0.63
Compound (SMILES): CC1CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)CC(C)O1
InChIKey: OBNRQIQGIHDAKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.7, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIKey: QHCXVSALLYBLFZ-CBPXPLCBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 3.81, HBA 4, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): COc1ccc2sc(NC(=O)c3ccco3)nc2c1
InChIKey: KMBPYEJKBMDCKV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 274.3, ALogP 3.15, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)c(C)n1-c1ccccc1
InChIKey: OUFORFQOCVZPNT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 480.62, ALogP 4.72, HBA 6, HBD 1, PSA 84.3, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CC4(C)CC3CC(C)(C)C4)noc1-2
InChIKey: ACSOCEKWTHPJOF-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 380.49, ALogP 4.49, HBA 4, HBD 0, PSA 55.57, QED 0.77
Compound (SMILES): COCc1c(N)c(C)nc(Cl)c1C#N.Cl
InChIKey: GTYPDYPSJGDXNP-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 211.65, ALogP 1.64, HBA 4, HBD 1, PSA 71.93, QED 0.76
Compound (SMILES): COc1ccc(NC2=CC(=O)N(C)C2=O)cc1
InChIKey: JPMGEMKZBDUYOV-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 232.24, ALogP 0.99, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1N
InChIKey: XBBSNWDUAULUOZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.65
Compound (SMILES): CCCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: CTDHCAIIGVGQAP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 254.38, ALogP 3.8, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)F
InChIKey: JHXCGMNQFVYVCX-VAWYXSNFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.31, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1[N+](=O)[O-]
InChIKey: OZBSSASZKVCASJ-NBVRZTHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.47, ALogP 4.74, HBA 7, HBD 0, PSA 100.88, QED 0.34
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(=O)n3nc(Nc4cccc(Cl)c4C)sc3nc2c1
InChIKey: JGEYVPMVSFXZQU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.01, ALogP 4.08, HBA 8, HBD 2, PSA 91.63, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1cccc(Cl)c1
InChIKey: GPIOHBBEVDVJBP-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.87, ALogP 4.31, HBA 4, HBD 1, PSA 72.24, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(C)cc(C)n1
InChIKey: YVUCFVKGBXJAEE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.43, ALogP 2.3, HBA 10, HBD 2, PSA 119.74, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: WOUSKEGPVJGDDQ-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 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIKey: JIRYKPLMCWVTQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.81, ALogP 4.09, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): C[C@@H](C(=O)NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KJDVGQOKEWEUMJ-IVAQCHPYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 5.51, HBA 4, HBD 3, PSA 96.11, QED 0.28
Compound (SMILES): C[n+]1c(/C=C/c2ccc(O)c3ncccc23)[se]c2ccccc21
InChIKey: VLDIVFNMGMQROO-UHFFFAOYSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 366.3
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: QAWTZUXFYCOZPT-NDEPHWFRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.55, ALogP 5.54, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: NBPHSTDJNPRBLP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.9, ALogP 2.83, HBA 8, HBD 0, PSA 78.19, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cc1
InChIKey: IZQGDSKBKTUNTI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 2.89, HBA 6, HBD 0, PSA 68.21, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C=C2\NC(=O)CS2)cc1
InChIKey: UHLNJOPKVUCCER-RIYZIHGNSA-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 275.37, ALogP 2.87, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: HVJZVJUGHTZBRR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.38, ALogP 1.34, HBA 8, HBD 1, PSA 124.27, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCN=C(S)Nc1cccc(F)c1
InChIKey: HQBBVEAGBIKPPL-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 447.37, ALogP 4.47, HBA 6, HBD 3, PSA 122.7, QED 0.11
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): Cl.O=C(c1ccco1)N(CCCN1CCOCC1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: RWLUWTMZLIXHOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 3.91, HBA 6, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1COc2ccccc2O1
InChIKey: XQZXIXWNLSMLER-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.43, ALogP 3.84, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): O=C(Nc1cccc(F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIKey: OXCANWVRLOKZDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.76, ALogP 4.44, HBA 2, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): Cc1ccccc1/C=C\C1=NCCN1
InChIKey: GFIPROCAVXFHHK-SREVYHEPSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 186.26, ALogP 2.01, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1
InChIKey: HBBZBPYWCXOEEQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): CCOC(=O)NC(N(O)c1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIKey: GGHPUKQPXKBPOZ-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 362.04, ALogP 3.98, HBA 4, HBD 2, PSA 61.8, QED 0.48