lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cc(CN(C)CCO)c(-c3cccc(F)c3)n2)cc1
InChIKey: JJCHJSIPXJZUMK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.41, ALogP 3.11, HBA 5, HBD 1, PSA 50.52, QED 0.71
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: HHFJDIHLPIEXBY-PLRJNAJWSA-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 486.59, ALogP 4.5, HBA 6, HBD 1, PSA 121.98, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C
InChIKey: QJPLPILLJOTXDY-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.49, ALogP 2.06, HBA 7, HBD 0, PSA 100.12, QED 0.49
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccccc3F)ccc21
InChIKey: JVNWNXCBLKEJCZ-LCYFTJDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.33, ALogP 3.08, HBA 4, HBD 0, PSA 50.72, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1C(S)=Nc1ccccc1)Nc1ccc(F)cc1
InChIKey: PWRYDYSYKKJQRO-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 386.45, ALogP 2.57, HBA 3, HBD 3, PSA 73.8, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3cnccc23)C1
InChIKey: PCMYQCCHWVPMMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.88, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1
InChIKey: XJNWGZXILLHYJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.39, ALogP 3.27, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCCCC1
InChIKey: YDVWQUFAKLWTBU-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 350.28, ALogP 4.87, HBA 2, HBD 0, PSA 16.38, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1F
InChIKey: ZXKVXSMSUNSBFH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.49, ALogP 5.29, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: DNTZIYOFPLYQIC-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 378.44, ALogP 2.52, HBA 7, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): COc1ccc(OCc2nnc(S)n2Cc2ccco2)cc1
InChIKey: JWEQEZQZUGSODU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.37, ALogP 2.8, HBA 7, HBD 1, PSA 62.31, QED 0.71
Compound (SMILES): COc1ccc(NCCC#N)cc1
InChIKey: SUFDSOYDJABSBR-UHFFFAOYSA-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  79070 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 176.22, ALogP 2.02, HBA 3, HBD 1, PSA 45.05, QED 0.71
Compound (SMILES): COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)OC
InChIKey: VJLFULLMGSFWKC-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 284.36, ALogP 1.17, HBA 4, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)c3cccc(OC)c3)n2)cc1
InChIKey: RREUPKXYZDDYSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)c1ccccc1
InChIKey: TVNJLJAFGLMCRZ-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.69, ALogP 2.77, HBA 4, HBD 0, PSA 56.26, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(COC(=O)c3cccs3)cc2c1
InChIKey: BWGBOMOIPXXOKP-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 315.35, ALogP 3.37, HBA 6, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1CC
InChIKey: LHEPIWXZPHSQBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.27, ALogP 4.4, HBA 5, HBD 1, PSA 68.54, QED 0.77
Compound (SMILES): Sc1ccc2ccccc2c1CNCc1ccccc1
InChIKey: BLEHTALMHJHORQ-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.41, ALogP 4.42, HBA 2, HBD 2, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: DNEJRDKDKMADQJ-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 341.44, ALogP 3.4, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): ON(CCc1ccncc1)Cc1ccccc1
InChIKey: DAZQDSHWDALZKB-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 228.3, ALogP 2.52, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): Oc1ccc(COC2CCN(Cc3ccccc3)C2)c2cccnc12
InChIKey: YRXUEMJSGQEUAU-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 334.42, ALogP 3.73, HBA 4, HBD 1, PSA 45.59, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c(=O)c3ccccc32)cc1
InChIKey: FMXKVNMREUHGIO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 576.61, ALogP 3.82, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)c(C)c2)c(C(=O)OC)c1C
InChIKey: WCDNEIJBGKEOTO-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 397.47, ALogP 3.05, HBA 7, HBD 1, PSA 98.77, QED 0.78
Compound (SMILES): Cc1ccc(OCCN2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1
InChIKey: FSCHTKXZGZZBEI-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 382.53, ALogP 3.82, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: VDZCXPLISFQLRE-SVAIFQIPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.97, ALogP 6.48, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC
InChIKey: KFIILRAASLPMCI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.43, ALogP -0.38, HBA 8, HBD 1, PSA 108.63, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: RMHHFZIWCLXRTA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.21, ALogP 2.64, HBA 3, HBD 1, PSA 67.51, QED 0.52
Compound (SMILES): CCn1c(=O)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c(O)c2ccccc21
InChIKey: MRAKTDYGEUDRFM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.4, ALogP 2.13, HBA 7, HBD 2, PSA 106.22, QED 0.56
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2C)cc1
InChIKey: XHRHHHXIEIWKNQ-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 472.43, ALogP 2.83, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UFFCTWJAUYAWNT-YTCPBCGMSA-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 480.55, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CCOCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: UOJAFJUTNPWYAC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 502.59, ALogP 0.67, HBA 8, HBD 2, PSA 128.5, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: VVGDUMKEFRADIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.54, ALogP 5.39, HBA 6, HBD 2, PSA 85.47, QED 0.34
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1
InChIKey: VPMACHNUSJWIQT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.92, ALogP 6.05, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21
InChIKey: COBBNRKBTCBWQP-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 279.3, ALogP 2.93, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1C
InChIKey: XQMDTBRZVFGRGE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.3, ALogP 2.96, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccs1
InChIKey: ABELRIIRVNKAGM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 429.49, ALogP 3.48, HBA 8, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1
InChIKey: KBHZYUXTUBJGQF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.37, ALogP 2.6, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCn1nnc3ccccc3c1=O)n2CC
InChIKey: SCUJPVTYSJSYCR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 472.6, ALogP 2.94, HBA 9, HBD 0, PSA 102.98, QED 0.36
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): CCOC(=O)CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: JSYZNSFMQNVIBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.76, HBA 8, HBD 1, PSA 82.57, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2)c2nonc12
InChIKey: FPCBQKODIUMKDZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11826.93 nM (pChEMBL 4.927000045776367)
Descriptors: MW 256.22, ALogP 2.87, HBA 6, HBD 1, PSA 94.09, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC
InChIKey: HVRDEPLCFBDXSG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.33, ALogP 2.58, HBA 6, HBD 0, PSA 78.38, QED 0.78
Compound (SMILES): CCOc1ccc(N2C(=O)C3C(c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1
InChIKey: WCMHVJXKHSMQGI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.46, ALogP 3.87, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: HZYOUKHXCBYDBT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.83, ALogP 5.34, HBA 6, HBD 0, PSA 64.95, QED 0.44
Compound (SMILES): O=C1NC2(CCOc3ccccc32)C(=O)N1CC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: KEFFCQGFHVVOSI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 483.55, ALogP 1.43, HBA 6, HBD 1, PSA 113.09, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: GPCKZFBQUKPEKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.41, ALogP 4.53, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CCCCCCC/C=C\CCCCCCCCC(=O)O
InChIKey: QXJSBBXBKPUZAA-HJWRWDBZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1c(OCC)ccc2ccccc12
InChIKey: GWPJDPSLVPAWPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.5, ALogP 4.35, HBA 5, HBD 1, PSA 51.13, QED 0.62
Compound (SMILES): Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1
InChIKey: VDPUFKSZYULOEQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.38, ALogP 3.66, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): c1c(CN2CCCCC2)n[nH]c1C1CCCCC1
InChIKey: XKNXSIOHXSOBAB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.39, ALogP 3.44, HBA 2, HBD 1, PSA 31.92, QED 0.89
Compound (SMILES): COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1
InChIKey: IGELAJYEOYKEOS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1nc2c(O)cccn2c2c1c(O)nc1ccccc12
InChIKey: JVMCRRNTQIVVCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.25, ALogP 1.81, HBA 6, HBD 2, PSA 87.72, QED 0.48
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: OQXGEGPDPXAQRC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.57, ALogP 1.91, HBA 8, HBD 0, PSA 81.08, QED 0.59
Compound (SMILES): CNC(=O)c1cc2c(s1)CCCCCC2
InChIKey: LJPPDKFGWUSRRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.34, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1
InChIKey: GDWSSDDJVPAHDO-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 290.3, ALogP 3.21, HBA 7, HBD 0, PSA 82.27, QED 0.53
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCOCC4)nc3)[nH]c2cc1C
InChIKey: XSXGAMUNZJYUDB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.49, ALogP 3.19, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): COc1cc2nc(S)nc(NCc3cccs3)c2cc1OC
InChIKey: XUVPOLJJCCZTAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.44, ALogP 3.61, HBA 7, HBD 2, PSA 56.27, QED 0.55
Compound (SMILES): COc1ccc2oc(C(=O)c3ccccc3)c(NC(=O)CN3CCN(C)CC3)c2c1
InChIKey: HBINQTBNNVDNMI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.47, ALogP 2.86, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIKey: CXQBYNYNKFOENH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.95, ALogP 5.14, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccccc1F
InChIKey: UTGKVWWQUXHNRC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 255.29, ALogP 3.57, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: QXRVNDCFCHMEAR-XDHOZWIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.86, ALogP 5.16, HBA 4, HBD 2, PSA 99.42, QED 0.4
Compound (SMILES): O=C(COc1ccccc1Cl)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: YRPGEKRZVDTJOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.37, ALogP 5.14, HBA 4, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: GFPGSHJEQJSHAG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.21, ALogP 4.94, HBA 5, HBD 1, PSA 73.59, QED 0.68
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: SINCXCZRWLCSTB-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.53, ALogP 1.84, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C(NCC(C)C)c2ccccc2)cc1Cl
InChIKey: RBXRGENTOVGZCS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.86, ALogP 4.27, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIKey: FBQUKFJGZCFFHQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1
InChIKey: DITXYOAYSZXYPD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.65, ALogP 4.59, HBA 7, HBD 0, PSA 66.92, QED 0.38
Compound (SMILES): O=C1CN2CCN(CC2)CC(=O)Nc2ccc(cc2)S(=O)(=O)c2ccc(cc2)NC(=O)CN2CCN(CC2)CC(=O)Nc2ccc(cc2)S(=O)(=O)c2ccc(cc2)N1
InChIKey: BAJKVMCRMMOUKL-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 828.97, ALogP 2.06, HBA 12, HBD 4, PSA 197.64, QED 0.2
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1
InChIKey: CIKHYOUWOUAOND-BXKMTCNYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3353 nM (pChEMBL 5.474999904632568)
Descriptors: MW 465.51, ALogP 3.11, HBA 7, HBD 3, PSA 114.93, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIKey: LOHMUJMAIFAWKO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.58, ALogP 3.52, HBA 5, HBD 2, PSA 73.91, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(S)=NC3CCCC3)CC2)c1
InChIKey: QTSLOJNPZCUYHZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7788.03 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.45, ALogP 4.06, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): Cc1cc2cc(CN(Cc3cccs3)C(S)=NCC3CCCO3)c(O)nc2cc1C
InChIKey: GRSDJBSKCZHZPF-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 441.62, ALogP 5.09, HBA 5, HBD 2, PSA 57.95, QED 0.32
Compound (SMILES): Brc1ccccc1OCCCCn1cnc2ccccc21.Cl
InChIKey: WRSQADIKAFLZAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.24, ALogP 4.66, HBA 3, HBD 0, PSA 27.05, QED 0.61
Compound (SMILES): Cn1cccc1C(=S)N1CCOCC1
InChIKey: CGJXOAWRNIOMAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 210.3, ALogP 1.03, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): CC(=O)c1csc(COc2ccc(Cl)cc2)n1
InChIKey: BKMKHUOYYSYZRD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 267.74, ALogP 3.58, HBA 4, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIKey: ZLRHRKUJPFVULT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.44, ALogP 3.69, HBA 5, HBD 1, PSA 85.61, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]C2=C([n+]3ccn(CCC(C)C)c3)C(=O)c3ccccc3C2=O)cc1
InChIKey: YCGPEXYEZIEOKG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.56, ALogP 4.14, HBA 5, HBD 0, PSA 91.19, QED 0.49
Compound (SMILES): CCCOCc1cc(CN2CCN(c3ccccc3OC)CC2)c(O)c2ncccc12
InChIKey: BCDMSRNGQMSMER-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.54, ALogP 4.2, HBA 6, HBD 1, PSA 58.06, QED 0.55
Compound (SMILES): COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3
InChIKey: MVUZWBMSZCYBQD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.31, ALogP 1.54, HBA 5, HBD 1, PSA 91.76, QED 0.87
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1
InChIKey: NMLOLMOZTQCQJF-PXNMLYILSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.29, ALogP 3.57, HBA 7, HBD 1, PSA 97.7, QED 0.44
Compound (SMILES): CC1(C)CC(C(CCN(Cc2ccccc2)C(=O)c2ccco2)c2ccc(F)cc2)CCO1
InChIKey: ZPUAFDXIOKZSHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.57, ALogP 6.44, HBA 3, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3nc4ncccn4n3)c2C#N)C1
InChIKey: HWTLQDHPLIFPBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.4, ALogP 2.43, HBA 7, HBD 1, PSA 95.97, QED 0.77
Compound (SMILES): Cc1ccc(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c1
InChIKey: LOMHLTCFVDRIKL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.76, ALogP 3.79, HBA 3, HBD 2, PSA 44.62, QED 0.88
Compound (SMILES): Cc1ccc(OCCSc2[nH]cnc3ncnc2-3)cc1
InChIKey: YZBPKQBEEXHFCA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.36, ALogP 2.78, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): C=CCc1cccc(C2C(C)CCC3C(=O)N4C(Cc5c([nH]c6ccccc56)C4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)c1
InChIKey: IWQQSNCBYMQNDD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 605.74, ALogP 6.15, HBA 5, HBD 1, PSA 84.1, QED 0.26
Compound (SMILES): COc1ccc(N2CCN(CCCNS(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)cc1
InChIKey: CVFNZNIPHCSOQB-JLHYYAGUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.6, ALogP 2.01, HBA 8, HBD 1, PSA 91.15, QED 0.54
Compound (SMILES): O=C(CCCn1c(=O)oc2ccccc21)N1CCc2ccccc2C1
InChIKey: GPGWZYSDVSKHLN-UHFFFAOYSA-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 Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.74
Compound (SMILES): CS(=O)(=O)O.Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: XRRFZOCDAWPIBB-YWTKLNGLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.49, ALogP 3.84, HBA 5, HBD 2, PSA 66.07, QED 0.67