lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccccc2c2ccccc12)c1ccccc1
InChIKey: QRANKYBGAVSGHQ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.42, ALogP 5.36, HBA 3, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cnn3-c3cccc(Cl)c3)C(=O)N1CC2
InChIKey: PJSSVSWBKJBCJL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.87, ALogP 3.84, HBA 5, HBD 0, PSA 56.59, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12
InChIKey: JDRLHXGEORDYKF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.39, ALogP 3.31, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CC1CCN(C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)CC1
InChIKey: NCENFJSFFDYTJD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.36, ALogP 3.5, HBA 4, HBD 0, PSA 50.5, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIKey: JJBRVXJJPOMGPI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.64, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3cccc(C)c3)[n+]2[O-])cc1
InChIKey: FWYCYZUEHOPZKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.36, ALogP 2.64, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OCC(O)CN2CCOCC2)cc1
InChIKey: WXHVFFOONPLLGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.85, ALogP 2.64, HBA 5, HBD 1, PSA 59, QED 0.75
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1
InChIKey: RIUUDYLGTOWDBY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.46, ALogP 3.02, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3ccccc3)c3cc4c(cc3c2=O)OCCO4)cc1
InChIKey: CQRPPDHONHWLIX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.46, ALogP 4.36, HBA 5, HBD 0, PSA 57.53, QED 0.47
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)NCc1ccco1
InChIKey: IELBDZBXZQKQOI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.79, ALogP 3.22, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: QOUSZODJAUCTIH-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.26, ALogP 2.1, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCC(C)CC3)c12
InChIKey: HQTCSQORELRRKP-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 435.6, ALogP 4.2, HBA 6, HBD 0, PSA 52.57, QED 0.62
Compound (SMILES): COC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F
InChIKey: IAEBAPUAKHZDCS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.39, ALogP 1.93, HBA 7, HBD 3, PSA 119.75, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl
InChIKey: WIELVDXKOYPANK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: GIDGFAOBLREKHH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.5, ALogP 1.7, HBA 7, HBD 1, PSA 110.85, QED 0.59
Compound (SMILES): CCOc1cccc(Oc2ccc(C(F)(F)F)cn2)c1
InChIKey: QZRJAFAIFILXBC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.25, ALogP 4.29, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1cc(NC(=O)C2CC(c3cccc(Br)c3)=NO2)cc(OC)c1OC
InChIKey: VBEHTLKOYUWZNX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.27, ALogP 3.61, HBA 6, HBD 1, PSA 78.38, QED 0.75
Compound (SMILES): O=C(CN1CCC2(CC1)OCCO2)c1ccc2cc[nH]c2c1
InChIKey: YZEFVNCYUIBDCG-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.36, ALogP 2.19, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): Cc1cc(OCC(=O)N(C(C)C)C(C)C)cc(C)c1Br
InChIKey: VQPZCFLICWEFKS-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 allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  3760 nM (pChEMBL 5.425000190734863)
Descriptors: MW 342.28, ALogP 4.09, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIKey: AFAIELJLZYUNPW-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 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1
InChIKey: YMHVZBZFVFVDQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.38, ALogP 3.27, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OC)cc(Br)c1O
InChIKey: DHSQYFUMGHBRNV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.24, ALogP 2.7, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC2CCCO2)sc2c1CCC2
InChIKey: LOMXPEYOWUIILP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.62, ALogP 3.5, HBA 8, HBD 2, PSA 112.13, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1
InChIKey: JHSJJJCAVJBDBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.42, ALogP 3.86, HBA 5, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): CCc1cc(C(N)=O)c(NC(=O)c2ccc(OC)cc2)s1
InChIKey: KVFWTEBBTQBYNR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.37, ALogP 2.67, HBA 4, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): Cc1ccc2c(C)c(C(=O)NCc3nc(C)c(C)s3)oc2c1C
InChIKey: JUIXRXTVJXVDNV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 328.44, ALogP 4.36, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1cccc2ccccc12)CCC3
InChIKey: SFMCCXMEPNMTTL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.38, ALogP 4.05, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CCCC1(C(=O)OC)C=C2C(=C(C)C(=O)C2C)CN1
InChIKey: HPZHUUGTFAHAEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.34, ALogP 1.76, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cn1c(CNc2ccccc2O)nc2ccccc21
InChIKey: QTECLMZPRWGCNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.71
Compound (SMILES): O=C(COC(=O)CCOc1ccccc1)NCc1ccco1
InChIKey: JRQJCJLIDWZTAB-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 303.31, ALogP 1.91, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): CC1CCCCC1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: CIHLXJOCUGGJFV-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4223.95 nM (pChEMBL 5.374000072479248)
Descriptors: MW 379.53, ALogP 1.93, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Clc1ncccc1-c1nnn(-c2ccccc2)n1
InChIKey: RCQFSDRQZNBVEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.68, ALogP 2.38, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: HQUWRJBESLQPBK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 291.35, ALogP 4.19, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cl.OCCN(Cc1ccccc1)CC(O)COc1ccc(-c2ccccc2)cc1
InChIKey: PQPWBPLQTDHUHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.48, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.57
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: YWLDDBSYVUMQCK-WJDWOHSUSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.56, ALogP 4.28, HBA 7, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): N#CCc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: IYKDDQDAIJXAKD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.48, ALogP 4.6, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): CCN1CCn2c3c(c4cc(C)ccc42)CCCC31
InChIKey: KCLUBMVVJCKVBS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.66, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): CN(C)c1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIKey: OLJHBJYCJRKHLM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.42, ALogP 3.88, HBA 4, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCc1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIKey: GVFYUYRZQZKWFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.36, ALogP 2.99, HBA 3, HBD 0, PSA 39.92, QED 0.82
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: HSFFXTIWNUXDGF-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1
InChIKey: HKOTYAKEPYZKHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.45, ALogP 3.27, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): COc1ccc(-n2c(SCC#N)nc3ccccc3c2=O)cc1
InChIKey: ABHZRNMWCQKNCH-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 323.38, ALogP 3.01, HBA 6, HBD 0, PSA 67.91, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1
InChIKey: MCAZWYQPWRTUNO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.38, ALogP 4.13, HBA 5, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc(OC)c1
InChIKey: FKWAIIQZKTVNHN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.53, ALogP 2.4, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)COc1ccc(OC)cc1
InChIKey: HUNIPYLVUPMFCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.37, ALogP 1.53, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CCC(Oc1ccccc1)C(=O)NC1CCSC1=O
InChIKey: JNMUOJMTGYIGQV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.36, ALogP 1.99, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: ZJHJVTUFJGPZOZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 439.92, ALogP 4.48, HBA 4, HBD 3, PSA 79.46, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccnc1Cl
InChIKey: NVFSQKFDZFDRCA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.83, ALogP 4.66, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)nc2c1
InChIKey: SQNIVRTUFPJDNS-GDNBJRDFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.39, ALogP 4.73, HBA 7, HBD 1, PSA 126.96, QED 0.27
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3O)ccc21
InChIKey: XEVIUXRNIXOOKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.37, ALogP 1.38, HBA 6, HBD 2, PSA 93.33, QED 0.71
Compound (SMILES): COC(=O)c1cc(C#N)c(NCc2ccc(Cl)cc2Cl)nc1C
InChIKey: WCYSRLRZOWWOQI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.21, ALogP 3.97, HBA 5, HBD 1, PSA 75.01, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1
InChIKey: POTQULAVARBHCT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 388.49, ALogP 5.84, HBA 4, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1csnn1
InChIKey: QWCABAZTVBRKEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.33, ALogP 2.68, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)N1CCCc2ccccc21
InChIKey: RIXMQFQWGDEYCS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.35, ALogP 1.77, HBA 5, HBD 0, PSA 68.09, QED 0.72
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(F)cc3)c(-c3cccs3)nc21
InChIKey: GVKXSRYKRGSDJO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.44, ALogP 4.11, HBA 6, HBD 0, PSA 56.89, QED 0.42
Compound (SMILES): CCCC(=O)NNc1c2ccccc2nc2ccccc12
InChIKey: SEEUCERYJBLJFG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 3.63, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): CCOC(=O)c1cc2cc(OC)ccc2[nH]1
InChIKey: NPIUAXNFAUGNHP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.24, ALogP 2.35, HBA 3, HBD 1, PSA 51.32, QED 0.81
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1C#N
InChIKey: UVBVMFRVYJJYME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.87, ALogP 3.34, HBA 4, HBD 2, PSA 85.23, QED 0.8
Compound (SMILES): COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1F
InChIKey: WPIBKFYNJCLOPO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.56, ALogP 4.29, HBA 6, HBD 0, PSA 41.49, QED 0.62
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1
InChIKey: HWZVGLRZUFQIEZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 455.56, ALogP 2.19, HBA 8, HBD 1, PSA 114.9, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: MTEIVBTURZVPAY-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 415.47, ALogP 3.92, HBA 7, HBD 1, PSA 94.84, QED 0.46
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)s1
InChIKey: OMUPQDUCEBFKTN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.35, ALogP 1.88, HBA 8, HBD 1, PSA 110.91, QED 0.51
Compound (SMILES): Clc1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: MFIWBVJOJPOURE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 354.84, ALogP 3.71, HBA 5, HBD 0, PSA 45.4, QED 0.71
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: RYPDDHYEWBGMKY-BQYQJAHWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.29, ALogP 2.04, HBA 4, HBD 2, PSA 100.54, QED 0.72
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1
InChIKey: LNROJYWTBBRMMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.31, ALogP 3.37, HBA 5, HBD 0, PSA 66.2, QED 0.72
Compound (SMILES): CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: MTHDJZLMERZSHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.32, ALogP 4.27, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2OC)c1C
InChIKey: YRLRVLCBGPJHRM-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 362.41, ALogP 3.06, HBA 6, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1
InChIKey: UXFVYBWSIFDGLO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.49, ALogP 2.68, HBA 7, HBD 1, PSA 114.48, QED 0.42
Compound (SMILES): CCCC(=O)NC(Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIKey: JDLRDFZOHFQIOF-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.62, ALogP 4.73, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCCN(C)CC3)c2c1C.O=C(O)C(=O)O
InChIKey: XTXKKFPNLSBGQM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.64, ALogP 4.61, HBA 8, HBD 0, PSA 58.56, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1
InChIKey: VFPYFCBYQRAYFS-RMKNXTFCSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1[N+](=O)[O-]
InChIKey: SMQOWIWVCZOOCH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.4, ALogP 2.82, HBA 6, HBD 2, PSA 106.39, QED 0.48
Compound (SMILES): Cc1cccc(-c2noc(-c3cc(C(C)C)n[nH]3)n2)c1
InChIKey: CMKKLOTTYIKFOJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 3.56, HBA 4, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIKey: GOYFBQRTUYKEQN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.41, ALogP 3.57, HBA 6, HBD 0, PSA 57.65, QED 0.62
Compound (SMILES): CCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21
InChIKey: QUECLWJASNJNRZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.87, ALogP 3.25, HBA 4, HBD 1, PSA 65.54, QED 0.88
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: MCQFAYHMZZGJOB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.43, ALogP 2.25, HBA 6, HBD 0, PSA 75.63, QED 0.69
Compound (SMILES): N#CC12COC3(CCCCC3C1(C#N)C#N)OC2=N
InChIKey: UNPBKPAANJMRCG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 1.45, HBA 6, HBD 1, PSA 113.68, QED 0.7
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21
InChIKey: NCICBKOUGMFPRX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 3.54, HBA 6, HBD 1, PSA 80.64, QED 0.52
Compound (SMILES): CC(=O)NC1CC2CCCC(C1)N2CC(=O)N1CCCc2ccccc21
InChIKey: GQDUBRJIZQZKDI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.48, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccnc1
InChIKey: PUAOYMSGZGGOJW-VMPITWQZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.26, ALogP 2.64, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: YAMCTSNYQQTZCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.43, ALogP 0.92, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: VBMCNQCKLYXCGD-SANMLTNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.59, ALogP 5.03, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2O)c(OC)c1
InChIKey: FLTKACAQHANHKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.29, ALogP 2.66, HBA 4, HBD 2, PSA 67.79, QED 0.9
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: PMYACIBSPJGDHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.35, ALogP 1.51, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccc(Cl)cc3)sc3nc(C)cc(C)c23)c1
InChIKey: XBAQOKUEMFNDJF-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 463.99, ALogP 6.06, HBA 4, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): CCc1sc(C(=O)Nc2ncccc2O)cc1C
InChIKey: BYZMKNREIRLNCQ-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 262.33, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1C
InChIKey: CDWYCWUWGVGNDJ-PAMLCIOASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.56, ALogP 5.71, HBA 4, HBD 1, PSA 61.45, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc4cccnc4c3[nH]2)c1
InChIKey: FQOBYRMLFNCDPU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.38, ALogP 3.65, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCn1c(Sc2ccc(N)cc2Cl)nc2ccccc21
InChIKey: FDLVLPJOYWAMMU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.82, ALogP 4.44, HBA 4, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)-c1ncc(C(=O)c3cc(Br)ccc3O)cc1CO2
InChIKey: CLKAFWBGKNKIEZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.24, ALogP 4.65, HBA 4, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1
InChIKey: LBULVQIAQUOMQZ-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 349.38, ALogP 2.43, HBA 8, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1
InChIKey: GJQPNMSIKFOZTA-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 282.31, ALogP 1.05, HBA 7, HBD 0, PSA 68.96, QED 0.7