lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccc(F)cc1F
InChIKey: QHZVCGOVLJEBTN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.32, ALogP 3.29, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NCc1cccs1
InChIKey: RPQGXJXGFWNFLU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.82, ALogP 2.89, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)ccc1OCC(=O)N1CCOCC1
InChIKey: OUZDCASZKHFZGF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 526.37, ALogP 3.13, HBA 8, HBD 1, PSA 116.29, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIKey: XGPCBPNAPOYEHP-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 = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 315.4, ALogP 2.51, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2SCC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIKey: LDWVGHYQSZNMOZ-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 424.95, ALogP 5.94, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): CC(NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1)c1ccccc1
InChIKey: UNVGKKCQWNQWJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 408.53, ALogP 3.04, HBA 6, HBD 2, PSA 90.01, QED 0.44
Compound (SMILES): CCN(C(=O)c1cc2c(=O)n3ccccc3nc2n1C)C1CCCCC1
InChIKey: WZZBHTVPVYSXNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.44, ALogP 2.98, HBA 5, HBD 0, PSA 59.61, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIKey: IUGOWPGIFJJGOT-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 496.97, ALogP 2.89, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(Cn4cc(Cl)cn4)c3)CC2)cc1
InChIKey: SJTATABLRGYRKY-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 410.91, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: IENHGDSGTMNWCT-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 304.38, ALogP 0.99, HBA 5, HBD 0, PSA 66.4, QED 0.85
Compound (SMILES): c1ccc(CN2CCC(Nc3nc(-c4cccnc4)nc4ccccc34)CC2)cc1
InChIKey: FPSNRFFFQDOELT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.51, ALogP 4.77, HBA 5, HBD 1, PSA 53.94, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)c3cccc(F)c3)cc2)CC1
InChIKey: GDXRSRAOMKVRRT-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 356.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): O=Cc1ccc(OCc2nnsc2Cl)cc1
InChIKey: BUCQKDJJDPGCLD-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 254.7, ALogP 2.58, HBA 5, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: IGLLENACFSNIEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 507.57, ALogP 0.53, HBA 8, HBD 2, PSA 132.5, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1
InChIKey: REDMGIWLTKCNPB-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 359.41, ALogP 2.59, HBA 6, HBD 1, PSA 102.16, QED 0.73
Compound (SMILES): c1ccc(-c2cc3c(N4CCN(c5ncccn5)CC4)ncnc3s2)cc1
InChIKey: DYWFVKANVNPKJG-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 374.47, ALogP 3.47, HBA 7, HBD 0, PSA 58.04, QED 0.55
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1
InChIKey: JPUUTYUDSJWQEF-PEZBUJJGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.81, ALogP 4.06, HBA 4, HBD 3, PSA 64.92, QED 0.45
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: OQWCOYHMVIBAHP-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 414.51, ALogP 2.99, HBA 5, HBD 0, PSA 50.48, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CCCC3=O)n1
InChIKey: HLJUGMDPADDSLK-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.41, ALogP 3.31, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)n2nnc3ccccc32)cc1
InChIKey: CHLPYSBWQNRNQT-FMIVXFBMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 3.91, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1
InChIKey: UTQNZQXREZQZIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.79, ALogP 2.92, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1OC
InChIKey: CZFAWBILFLMWIW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 3.88, HBA 5, HBD 1, PSA 81.16, QED 0.92
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2-n2cccc2)cn1
InChIKey: KFBKOQFFHQUKOU-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 278.32, ALogP 2.83, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)c1cc2c(O)nc3ccc(C)cc3c2s1
InChIKey: UFXXFNHNCYDIKX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.46, ALogP 4.73, HBA 4, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccccc1
InChIKey: WAGUZILONSGUTI-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 400.46, ALogP 3.27, HBA 6, HBD 1, PSA 105.44, QED 0.46
Compound (SMILES): Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccccc12
InChIKey: SISDLYHQQHGJSH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 3.29, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CCCCCCNS(=O)(=O)c1ccc(Cl)s1
InChIKey: ZXDCFIWUQNUTJE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.83, ALogP 3.26, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1OC
InChIKey: YQBJRUNQEJLDMV-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 321.4, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HYNMRFXOJZHIEG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 452.97, ALogP 4.39, HBA 4, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CCC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: KMPOAXYUGWTIIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.56, ALogP 5.64, HBA 4, HBD 1, PSA 75.44, QED 0.49
Compound (SMILES): CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: BQDNLNUNGNWGEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.47, ALogP 0.62, HBA 5, HBD 0, PSA 91.83, QED 0.77
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(S)nc21
InChIKey: LCMDWJXBUZDEKA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.28, ALogP 1.35, HBA 6, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c(N=O)c(O)n2Cc1ccc(Cl)cc1
InChIKey: OLYHZNMKPVOLAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.59, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
InChIKey: CHRBPKVRVHTJJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.42, ALogP 2.95, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3C(=O)NCc3ccccc3Cl)cc2CC1C
InChIKey: FTBHHIXKBMUDJY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476, ALogP 3.11, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OTHXQFDUWAFSHK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.35, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CC(C)Cc1cc(C(F)(F)F)ccc1OS(N)(=O)=O
InChIKey: QCPVZBFTBYATTG-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 297.3, ALogP 2.49, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: AKROVYBNGSRKJL-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 368.46, ALogP 4.64, HBA 4, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): CCc1ccccc1OCCCOc1ccc(OC)cc1
InChIKey: UDSJRSUGONASTC-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 286.37, ALogP 4.11, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): CCCCSC(S)=NC1CCS(=O)(=O)C1
InChIKey: QSGNHKKTKNNSEW-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 267.44, ALogP 1.99, HBA 4, HBD 1, PSA 46.5, QED 0.37
Compound (SMILES): CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: JEIIINZWJWHYDB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 482.01, ALogP 5.9, HBA 4, HBD 3, PSA 79.46, QED 0.28
Compound (SMILES): CC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: GSLAHJGYYGNFGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 4.39, HBA 5, HBD 0, PSA 80.75, QED 0.23
Compound (SMILES): CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O.Cl
InChIKey: ALYCEQJIRFYVGE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 339.44, ALogP 3.25, HBA 3, HBD 0, PSA 39.93, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: BNTDGTHOLYYLEQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.48, ALogP 5.1, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: XNLJYGLAIAFHNG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.35, ALogP 4.01, HBA 6, HBD 2, PSA 144.48, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(C)c(O)n2)cc1
InChIKey: IPDKXAMZFUULBX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.37, ALogP 1.3, HBA 7, HBD 2, PSA 97.23, QED 0.77
Compound (SMILES): COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: JPUBULYKYBDHCZ-UHFFFAOYSA-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 278.33, ALogP 1.79, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): Fc1ccc(CSc2ncnc3c2oc2ccccc23)cc1
InChIKey: UCWSLEBEPZWUMD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.92, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccco1)cn2C
InChIKey: DOELNPSXHGOLCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 2142.31 nM (pChEMBL 5.670000076293945)
Descriptors: MW 417.49, ALogP 2.09, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1
InChIKey: PEOVEFUTTKNYHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.5, ALogP 2.71, HBA 7, HBD 3, PSA 65.88, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)C(F)(F)F)ccc21
InChIKey: YJXATMBHASUMTG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.21, ALogP 1.38, HBA 4, HBD 1, PSA 56.03, QED 0.85
Compound (SMILES): CC1=Nc2ccc3ccccc3c2C1(C)C
InChIKey: WJZSZXCWMATYFX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.29, ALogP 4.22, HBA 1, HBD 0, PSA 12.36, QED 0.62
Compound (SMILES): CC(=O)O.N=C(N)NN=C1CCCCCCCCCCC1
InChIKey: YPUCOWUPKHBGCP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.38, ALogP 3.13, HBA 2, HBD 3, PSA 74.26, QED 0.37
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)sc(C)c1C
InChIKey: BIPHJXSAXZFIBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.97, ALogP 4.53, HBA 9, HBD 2, PSA 106.35, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIKey: MTVWIZYQYPRZGZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.26, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CCC(C)N1C(=O)/C(=C/NNc2ccccc2)C(=O)NC1=S
InChIKey: QPQYPPBJTAAHTE-FMIVXFBMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.4, ALogP 1.53, HBA 5, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIKey: VKTXJWZOKWXDQS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.64, ALogP 3.32, HBA 6, HBD 0, PSA 75.51, QED 0.49
Compound (SMILES): Cc1cccc2cc(CN(CCN(C)C)C(S)=NCc3ccco3)c(O)nc12
InChIKey: DCHHLPCXVHVGIN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.53, ALogP 3.69, HBA 5, HBD 2, PSA 65.1, QED 0.36
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cnc(Cl)c(Cl)c1
InChIKey: BFLYMCOKPAXSKZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.26, ALogP 2.89, HBA 5, HBD 0, PSA 62.74, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YPDNPMKGMDEINC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.49, ALogP 3.82, HBA 6, HBD 1, PSA 105.02, QED 0.44
Compound (SMILES): Cc1cnc(NC(=O)C2(c3ccccc3)CC2)s1
InChIKey: VCIFDWYXQLHPHC-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 258.35, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2cccs2)c2ccc(Cl)cc2)c1C
InChIKey: QCKRKIXVBGQVIL-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 385.92, ALogP 5.63, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C=CCc1ccccc1OCC(CN1CCCCC1)OC(C)=O.Cl
InChIKey: MBVDHQYHMUKBIM-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  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 317.43, ALogP 3.21, HBA 4, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: XJVYVTOGJUFIRW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.94, ALogP 2.3, HBA 7, HBD 0, PSA 92.83, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BFUVAEAKGNIVMZ-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 319.39, ALogP 2.59, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: AADVZSXPNRLYLV-JJONHVJLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): Cl.c1coc(CNc2ncnc3ccccc23)c1
InChIKey: GZHXEOGSBOAFGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 2.83, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: MLWPYFCQQKEUSC-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3999.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.39, ALogP 4.24, HBA 6, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): CCCCCCC#Cc1cncc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: GHFFZNHBBUDSPS-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 59760 nM (pChEMBL 4.21999979019165)
Descriptors: MW 433.34, ALogP 5.18, HBA 3, HBD 3, PSA 83.12, QED 0.33
Compound (SMILES): Cc1ccsc1C(=O)N1CCc2ccccc2C1
InChIKey: YMUJQTLORADHQS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.36, ALogP 3.26, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COCCCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1
InChIKey: APRUGSSLGNZMAT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 1.61, HBA 5, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(OC)cc3)nc2C#N)cc1
InChIKey: SRKAWZRPVROWFZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 351.36, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1cccs1
InChIKey: WAWGIBHVOGEXJI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9221 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.41, ALogP 3.42, HBA 6, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): Cc1cc2c(c(=O)o1)C(c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2
InChIKey: FPLQLGSWZHRSPC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 315.24, ALogP 1.67, HBA 8, HBD 1, PSA 145.53, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GFJDXNWQDZTNLU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 27701 nM (pChEMBL 4.559999942779541)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)cc1
InChIKey: PYMMPVRVUBZKGX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.46, ALogP 3.99, HBA 8, HBD 0, PSA 87.97, QED 0.41
Compound (SMILES): COc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)nn(C)c3C)sc2c1
InChIKey: JISYKQOIPBDUIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.62, ALogP 3.8, HBA 8, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCCC2
InChIKey: MOKUNJNYIKOAOF-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 308.4, ALogP 2.23, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2oc3ccccc3c2C)ccc1-n1cnnn1
InChIKey: OQEIIJDZEXQXIZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 333.35, ALogP 3.28, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(Br)cc3)sc2n1
InChIKey: RXYRYWJRZADQGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.42, ALogP 4.09, HBA 6, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCCCC1
InChIKey: UCPBIZLXWBJSRB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.4, ALogP 4.24, HBA 6, HBD 0, PSA 115.82, QED 0.51
Compound (SMILES): NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: CFNHADLXRJXJRK-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 373.43, ALogP 1.62, HBA 7, HBD 1, PSA 100.23, QED 0.7
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C
InChIKey: GNPORCDOSPSITI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.47, ALogP 3.44, HBA 6, HBD 2, PSA 112.05, QED 0.59
Compound (SMILES): CCCc1cc(-c2nnc(S)n2-c2cccc(C)c2)cs1
InChIKey: ZWTHDTTXRWOJMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.47, ALogP 4.55, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: KDJZCSYRIMAKMR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.44, ALogP 3.22, HBA 5, HBD 1, PSA 76.13, QED 0.76
Compound (SMILES): Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl
InChIKey: HYNPQFXPTKAQCU-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 14013 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.17, ALogP 2.97, HBA 3, HBD 1, PSA 46.92, QED 0.95
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1
InChIKey: VESRJKLHANLKDM-CMVJWDLVSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  24550 nM (pChEMBL 4.610000133514404)
Descriptors: MW 410.47, ALogP 2.12, HBA 5, HBD 2, PSA 114.09, QED 0.7
Compound (SMILES): N#C/C(=C(/O)CCl)c1nc2ccccc2[nH]1
InChIKey: VBHBYTCRZHOJML-YFHOEESVSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4603 nM (pChEMBL 5.340000152587891)
Descriptors: MW 233.66, ALogP 2.59, HBA 3, HBD 2, PSA 72.7, QED 0.48
Compound (SMILES): Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1
InChIKey: WDTPYUPMJGKEMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.28, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21
InChIKey: OPFYRSXNSBYGDF-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 334.17, ALogP 3, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): O=C(O)CCCc1sccc1N=Nc1c(O)ccc2ccccc12
InChIKey: WEIJHIKGHDELEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.4, ALogP 5.43, HBA 5, HBD 2, PSA 82.25, QED 0.59