lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: UOXAAZGUNGIKIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.6, ALogP 4.13, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3nc(NN)nnc3c2c1
InChIKey: QNIGVTNBJSLTIS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  13488 nM (pChEMBL 4.869999885559082)
Descriptors: MW 214.23, ALogP 1.1, HBA 5, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C
InChIKey: XPAIHVZJXGIPLH-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 338.82, ALogP 4.45, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1ccc2nc(Nc3nc(-c4cc5ccccc5oc4=O)cs3)sc2c1
InChIKey: RXPVCTSZKJIGNR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1093.22 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.48, ALogP 5.28, HBA 8, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C
InChIKey: LWHZXHXWPGGLJN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 335.5, ALogP 4.56, HBA 6, HBD 1, PSA 47.04, QED 0.81
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1
InChIKey: JMSHOFZOBPTHKG-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 341.48, ALogP 3.51, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1
InChIKey: JWLXWCKZQPZSPM-DHZHZOJOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.38, ALogP 4.28, HBA 4, HBD 1, PSA 52.47, QED 0.58
Compound (SMILES): COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIKey: HXLJNAMOSGLKND-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 441.45, ALogP 2.07, HBA 8, HBD 1, PSA 123.47, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccccc2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: XLXFOGKNKCMKAA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: OUDGGWMJBIVVQR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.65, ALogP 5.81, HBA 6, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccc3cccnc23)o1
InChIKey: XOMVWKLYTOPTJY-MDZDMXLPSA-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 278.31, ALogP 3.79, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CCOc1ncccc1C(=O)OCc1ccc(C(=O)OC)cc1
InChIKey: PCTVRHUKEDNDHW-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 315.33, ALogP 2.62, HBA 6, HBD 0, PSA 74.72, QED 0.76
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccnc1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: ASXLGFHXTXKNCW-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.55, ALogP 3.76, HBA 5, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): Oc1nc(/C(Cl)=C/c2c(F)cccc2Cl)nc2cc(Cl)ccc12
InChIKey: HUNIOCFOSMILFU-GHXNOFRVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.61, ALogP 5.52, HBA 3, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): C[n+]1c2ccccc2nc2ccc(NCCO)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KCNZELNVICFCHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.31, ALogP 1.62, HBA 3, HBD 2, PSA 49.03, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)s1
InChIKey: XSYLVTQRXJCUTP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 304.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3ccc(C)cc3)c2c1
InChIKey: AFIIUAULQGSDBX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.49, ALogP 4.73, HBA 2, HBD 3, PSA 49.41, QED 0.35
Compound (SMILES): CC1(N2CCOCC2)CC2(O)C(=[N+]1[O-])CCc1c2no[n+]1[O-]
InChIKey: KEIHFIXVIPZFLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.31, ALogP -1.15, HBA 7, HBD 1, PSA 111.74, QED 0.51
Compound (SMILES): N#Cc1nn(-c2ccccc2)nc1N1CCCCC1
InChIKey: MORDGEGZZASYEZ-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 253.31, ALogP 2.13, HBA 5, HBD 0, PSA 57.74, QED 0.82
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)c3cncc(Br)c3)cc12
InChIKey: UDQKHEBXHQPQDR-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 467.75, ALogP 6.35, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cn1cnc2c(N3CCCCC3)nccc21
InChIKey: ATGDLSWWKZRDOC-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 216.29, ALogP 1.96, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)OC1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O
InChIKey: ZJIWQCFXEQSFGR-ONEGZZNKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.35, ALogP 1.84, HBA 8, HBD 3, PSA 147.43, QED 0.38
Compound (SMILES): C[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[I-]
InChIKey: UURAKYSOOXPORG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.31, ALogP 3.16, HBA 0, HBD 1, PSA 19.67, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3n2)cc1OC
InChIKey: IONXUOVJYYSYJG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.45, ALogP 3.41, HBA 8, HBD 0, PSA 87.42, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1
InChIKey: ZERHAWUHUUBVOK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.4, ALogP 4.64, HBA 7, HBD 0, PSA 108.88, QED 0.18
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(CCC#N)c2n1
InChIKey: ZLYOQWMXSXGKTK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.28, ALogP 0.84, HBA 7, HBD 1, PSA 96.49, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cnc(Cl)s2)c([N+](=O)[O-])c1
InChIKey: WDCQDDNCBAIFEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.69, ALogP 3.19, HBA 7, HBD 0, PSA 108.4, QED 0.62
Compound (SMILES): CCOC(=O)CN1NC2(CCC(C(C)(C)C)CC2)N=C1S
InChIKey: PKGCDHGJATZERO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.47, ALogP 2.59, HBA 5, HBD 2, PSA 53.93, QED 0.62
Compound (SMILES): O=C(CCCCCNc1nc(S)nc2ccccc12)NCCc1c[nH]c2ccccc12
InChIKey: HOHMCPRDQSZTES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.58, ALogP 4.73, HBA 5, HBD 4, PSA 82.7, QED 0.17
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: IMKGWJHOQQYGAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.51, ALogP 0.37, HBA 8, HBD 1, PSA 108.15, QED 0.62
Compound (SMILES): COc1ccc(N(CC(=O)NCCc2cccc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: KBNSWEUJYCJTAD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 457.55, ALogP 3.16, HBA 6, HBD 1, PSA 101.74, QED 0.53
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1OC
InChIKey: YICBUPPRDRGLSL-ATVHPVEESA-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 386.5, ALogP 4.32, HBA 6, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CC/C(O)=C(/C#N)c1nnc2n1CCCCC2
InChIKey: IUDCNAWTVIASTO-MDZDMXLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.29, ALogP 2.21, HBA 5, HBD 1, PSA 74.73, QED 0.63
Compound (SMILES): COCCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: CFSZTRVRRJDBLO-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.41, ALogP 1.46, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCc2ccc(Cl)cc2Cl)cc1
InChIKey: VJNNEMJBSIAXJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.27, ALogP 5.09, HBA 2, HBD 2, PSA 41.46, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(C(S)=NCc2ccccc2)cc1
InChIKey: BCGJDXZBLDYADU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.45, ALogP 4.41, HBA 2, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Br)cc1
InChIKey: ONQOPCPHMPWSFR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.16, ALogP 3.25, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(O)cc(=O)nc2SCC(=O)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: ZQNUNQRGOJDGNG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11866 nM (pChEMBL 4.929999828338623)
Descriptors: MW 443.53, ALogP 4.23, HBA 6, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): O=C1CC(c2ccco2)CC(Nc2ccccc2)=C1C(=O)Nc1ccccc1
InChIKey: NREDSJMSHYKXOI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.42, ALogP 4.73, HBA 4, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): O=C(O)/C=C/c1ccc2c(-c3ccccc3)onc2c1
InChIKey: CJNKBAKWQGYGIS-VQHVLOKHSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.27, ALogP 3.59, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): O=S(=O)(NCCSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1
InChIKey: KAVWGELJHCDZRB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.52, ALogP 3.6, HBA 7, HBD 1, PSA 90.02, QED 0.34
Compound (SMILES): CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: PVYHZQVGZSMFMZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.49, ALogP 3.94, HBA 8, HBD 3, PSA 160.23, QED 0.22
Compound (SMILES): CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)O1
InChIKey: DPCHHWLRXZZPAI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 3.2, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C3CC3)s2)cc1C
InChIKey: ZNDCJUZGEHVCQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.5, ALogP 2.34, HBA 6, HBD 2, PSA 101.05, QED 0.77
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1
InChIKey: GVWMZQVJLYHGCL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1870 nM (pChEMBL 5.728000164031982)
Descriptors: MW 372.38, ALogP 2.6, HBA 7, HBD 2, PSA 118.77, QED 0.3
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CC1CCCO1
InChIKey: BGRMFHLCLVIADV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 3.24, HBA 8, HBD 1, PSA 100.1, QED 0.55
Compound (SMILES): CCn1c(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)nc2ccccc21
InChIKey: USJICSSBSOLIHY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.43, ALogP 4.7, HBA 7, HBD 1, PSA 112.43, QED 0.34
Compound (SMILES): CC(C)/C=C1\CC/C(=C\c2cccnc2)C1=O
InChIKey: VPJDFECWIMHGHZ-UQNWOCKMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.31, ALogP 3.41, HBA 2, HBD 0, PSA 29.96, QED 0.72
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccco3)sc2c1
InChIKey: RIXYKGZLKVGKHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 420.45, ALogP 4.88, HBA 7, HBD 1, PSA 96.78, QED 0.47
Compound (SMILES): CN(C(=S)NC(=O)/C=C/c1ccc(F)cc1)C1CCCCC1
InChIKey: MZHJDIIALSJEHS-FMIVXFBMSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.43, ALogP 3.5, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccccc1OCCSc1nnnn1-c1ccc(C)cc1
InChIKey: RGMWPPZGWQMORH-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 342.42, ALogP 3.15, HBA 7, HBD 0, PSA 62.06, QED 0.49
Compound (SMILES): O=C(Cn1cccc1C(=O)c1ccccc1)NCc1cccs1
InChIKey: YTESNWZQEHDPAD-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.41, ALogP 3.1, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OC
InChIKey: DATUERXJNUTOBB-GXDHUFHOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.86, ALogP 4.54, HBA 6, HBD 1, PSA 89.17, QED 0.45
Compound (SMILES): CSc1ccc(OC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CHVFSJQPSUUYIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.98, ALogP 4.73, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCOc1ccc(Br)cc1C1=NN(C(C)=O)C(c2ccc([N+](=O)[O-])s2)O1
InChIKey: SIJGWCUJJMPDJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.28, ALogP 4.06, HBA 7, HBD 0, PSA 94.27, QED 0.52
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1O
InChIKey: XGMDUUZARSWUGV-OQLLNIDSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  44550 nM (pChEMBL 4.35099983215332)
Descriptors: MW 356.35, ALogP 3.02, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1c[nH]cn1
InChIKey: CLSICFFIGXPDJK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.44, ALogP 0.38, HBA 5, HBD 1, PSA 89.61, QED 0.83
Compound (SMILES): CN1CCN(CCCNCc2cn(CCC#N)c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: ZPRLYOURYPZBRW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.49, ALogP 2.28, HBA 5, HBD 1, PSA 47.23, QED 0.75
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Nc4ccc(N5CCOCC5)cc4)c23)cc1.Cl
InChIKey: HLSMANMCYBNLQF-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 402.52, ALogP 5.25, HBA 6, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: BHZAELAMSYEDCF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.38, ALogP 3.51, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(F)cc2)cc1
InChIKey: UMGXVFUSVWJHQO-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 586.65, ALogP 3.46, HBA 8, HBD 2, PSA 126.29, QED 0.27
Compound (SMILES): CCOC(=O)c1cn2nc(N3CCCCC3)ccc2n1
InChIKey: DRQJUHFNNUTWNU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.32, ALogP 1.9, HBA 6, HBD 0, PSA 59.73, QED 0.8
Compound (SMILES): N#CC(Cl)Cl
InChIKey: STZZWJCGRKXEFF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 109.94, ALogP 1.31, HBA 1, HBD 0, PSA 23.79, QED 0.43
Compound (SMILES): COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]21
InChIKey: WPGLOQCKSKHFNB-SNLOLGNNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 585.7, ALogP 3.95, HBA 7, HBD 0, PSA 90.31, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: UCSWKWVBALRWHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450, ALogP 3.48, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIKey: XNAUTFDACZANEG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.35, ALogP 1.69, HBA 8, HBD 1, PSA 120.2, QED 0.5
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: LWGQVJZKJWWSRT-DTQAZKPQSA-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 378.39, ALogP 1.13, HBA 5, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): O=C(/C=C/NNC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: OQEFVGSZWIKRER-ZHACJKMWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  37400 nM (pChEMBL 4.427000045776367)
Descriptors: MW 300.75, ALogP 2.97, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1
InChIKey: GICVFHLCACYLTQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.62, ALogP 3.03, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: SVIRAYCFHILCOZ-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 472.49, ALogP 3.21, HBA 6, HBD 1, PSA 102.01, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2c(CN3CC(C)OC(C)C3)c(O)c(Cl)cc12
InChIKey: SAJYOPWDHYJDOJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.8, ALogP 3.07, HBA 5, HBD 1, PSA 62.91, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: ZEPVLBDZFYRINQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.38, ALogP 3.37, HBA 6, HBD 1, PSA 82.45, QED 0.58
Compound (SMILES): COc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1
InChIKey: VCPHBLLYAYVYAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.63, ALogP 4.35, HBA 7, HBD 2, PSA 111.43, QED 0.29
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2cccnc2)nc1N
InChIKey: XLCPNRLDDFGYOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2ccccc2C)C1
InChIKey: XKUZVSREJHYQBJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 473.6, ALogP 3.73, HBA 6, HBD 0, PSA 64.31, QED 0.44
Compound (SMILES): Br.COc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C
InChIKey: LCCYJQBZXDJHKP-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.32, ALogP 4.38, HBA 6, HBD 0, PSA 44.12, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: GIAATGZXLXKWDD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.49, ALogP 4.34, HBA 8, HBD 1, PSA 119.17, QED 0.4
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: NSKLPBUFHTVWCY-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 430.51, ALogP 2.28, HBA 7, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OC
InChIKey: POIOCHDBZYDETM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.55, ALogP 2.01, HBA 8, HBD 1, PSA 109.76, QED 0.47
Compound (SMILES): Cc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1
InChIKey: JDNRAQWZJGNNGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.58, ALogP 3.83, HBA 5, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1
InChIKey: RDRUXBFRWTYRIL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.9, ALogP 3.67, HBA 6, HBD 1, PSA 98.25, QED 0.6
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(O)c1)C2=O
InChIKey: NGCXNVIQHUCZIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 2.84, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COCCn1c(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: VXCRWFCJIOIFRG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.41, ALogP 2.16, HBA 8, HBD 1, PSA 125.05, QED 0.36
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nn1C
InChIKey: SETHRHYPFROKGS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.52, ALogP 4.02, HBA 5, HBD 1, PSA 64.74, QED 0.73
Compound (SMILES): Cc1nn2cc(-c3ccc(OC(C)C)cc3)nc2s1
InChIKey: YGMZNFYVJHLPQA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 3.55, HBA 5, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CSc1ccccc1NC(=O)c1ccc(Cl)s1
InChIKey: VCXTVZQCWGYYDA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.81, ALogP 4.38, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(NC1C(=O)NNC1c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: NBWUKGASCBKUCZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.75, ALogP 1.95, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIKey: BBPYTIMGEDRPRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.46, ALogP 3.25, HBA 7, HBD 0, PSA 86.55, QED 0.59
Compound (SMILES): Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccccc1)C2
InChIKey: LPMFZCXAQLQTRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.93, HBA 2, HBD 2, PSA 70.16, QED 0.88
Compound (SMILES): CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(OC(C)=O)c1OC(C)=O
InChIKey: WOUHRAQHKSJPHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.33, ALogP 1.9, HBA 9, HBD 0, PSA 122.27, QED 0.57
Compound (SMILES): Br.COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1
InChIKey: UMUJBHGKPWHKPK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 499.57, ALogP 4.17, HBA 10, HBD 2, PSA 124.56, QED 0.35
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1
InChIKey: DWZFYKRGLXCPJR-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 422.02, ALogP 5.17, HBA 3, HBD 2, PSA 40.62, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(NC(=O)Cn3c(=O)oc4ccccc43)sc2C)cc1
InChIKey: ZMZZZULXZOVEQE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.44, ALogP 3.67, HBA 7, HBD 1, PSA 86.36, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1
InChIKey: DXQOIUIKKLEKLP-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 429.86, ALogP 3.5, HBA 8, HBD 0, PSA 97.77, QED 0.42