lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ZMYUHWNQSIRLEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.47, ALogP 2.71, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: CPSPXOLARVGBLH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.52, ALogP 4.6, HBA 5, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nnc(Nc2ccccc2F)s1
InChIKey: VRIWYIIXKDOZQR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.35, ALogP 3.9, HBA 7, HBD 2, PSA 88.25, QED 0.54
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(OC)nc32)c1
InChIKey: RLQWVYBVRNAQGS-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 1.56, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: GNMKEDNCLCILAB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 472.55, ALogP 2.09, HBA 11, HBD 3, PSA 130.47, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]nc2-c2ccccc2O)cc1
InChIKey: RLBBDTJSAYRJHJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 3.32, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C1CC1
InChIKey: DSNYDFXMTMQVOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.41, ALogP 3.71, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(OC)c(OC)c2OC)s1.[Cl-]
InChIKey: YVWCRBZPXMVWJB-UHFFFAOYSA-M
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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 464.57, ALogP 5.17, HBA 7, HBD 1, PSA 65.72, QED 0.36
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC)cc1OC
InChIKey: GIDJQWDKVASQSK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.39, ALogP 3.15, HBA 7, HBD 2, PSA 104.35, QED 0.7
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)Nc3ccccc3N3CCOCC3)c2O1
InChIKey: SSBSMVMXHRMQKV-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 382.46, ALogP 3.25, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIKey: LSBATUITNJQOCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.41, ALogP 2.49, HBA 7, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): N#C/C(=C1\C(=O)Nc2c(Cl)cc(Cl)cc21)c1nnc2n1CCCCC2
InChIKey: QCZLOPQPLXGPLC-SDNWHVSQSA-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 374.23, ALogP 3.7, HBA 5, HBD 1, PSA 83.6, QED 0.61
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)nc2SC)cc1
InChIKey: AFSQSKCVRDZWHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.4, ALogP 4.27, HBA 4, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: ZPAJBAXPAOVCIQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.33, ALogP 3.03, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: SBUYXLGEEBPFJD-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.9, ALogP 2.84, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): COc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1
InChIKey: CBFDROYKBKLBOC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 3.97, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): N#Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCC2
InChIKey: IOQBHNHQZXYJEN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.42, ALogP 3.84, HBA 5, HBD 1, PSA 70.71, QED 0.86
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O
InChIKey: PXSBKUSVQKGTGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.95, ALogP 0.53, HBA 10, HBD 1, PSA 150.77, QED 0.45
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCN(CC)CC)CC2)c2ccccc2O1
InChIKey: CKTQJBOCDOMMLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.57, ALogP 2.95, HBA 4, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccccc3)cn12
InChIKey: XVXIIXYUAZVULU-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 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NC(=O)NC1CCCCC1
InChIKey: KDVPQLYANWWFCQ-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 373.37, ALogP 2.08, HBA 7, HBD 2, PSA 136.35, QED 0.6
Compound (SMILES): O=C(c1ccccc1Cl)N1N=C(c2ccc(Br)cc2)CC1c1nc2ccccc2[nH]1
InChIKey: PWLLIRDEAXSREI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.77, ALogP 5.97, HBA 3, HBD 1, PSA 61.35, QED 0.39
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)C1
InChIKey: DAGRFVVUZCVUCG-ZHACJKMWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 533.62, ALogP 3.49, HBA 7, HBD 0, PSA 110.02, QED 0.5
Compound (SMILES): Fc1cc(F)cc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1
InChIKey: FUECZKGNOJNFEM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8883 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.33, ALogP 5.99, HBA 1, HBD 0, PSA 12.89, QED 0.44
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)[C@@H]3CC[C@@H]2C1=O
InChIKey: HBPOHOFEDQZIKD-SIGYRIJYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 590.67, ALogP 3.28, HBA 9, HBD 2, PSA 127.12, QED 0.27
Compound (SMILES): Cc1nc(O)c2cc(-c3ccccc3)sc2n1
InChIKey: MNZUXCCLJPAXEP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): COc1cccc(OC)c1OCCCc1c(C)n[nH]c1C
InChIKey: UYZIVAKTTBLCHT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.36, ALogP 3.06, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): COC(=O)c1cccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c1
InChIKey: MIXNLPOWXZNRCK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.38, ALogP 2.56, HBA 10, HBD 1, PSA 104.05, QED 0.53
Compound (SMILES): Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1
InChIKey: QXAITBQSYVNQDR-ZIOPAAQOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 926.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 293.41, ALogP 4.87, HBA 2, HBD 0, PSA 27.96, QED 0.58
Compound (SMILES): c1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1
InChIKey: YQFJEGVWUURTDA-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 279.35, ALogP 3.17, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: PJKYIDMIQHJUAB-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 363.46, ALogP 4.54, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)cn2)n1
InChIKey: NDSPFIUVDBETQZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.25, ALogP 2.98, HBA 5, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1
InChIKey: UKZFUQTWSLKHHF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.75, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCN(C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(OC)c1)c1cccc(C)c1
InChIKey: DTEWPBQRLFLAFT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.58, ALogP 4, HBA 7, HBD 2, PSA 99.89, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1
InChIKey: PGCCGZQSMVNTHW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.53, ALogP 2.51, HBA 7, HBD 1, PSA 120.77, QED 0.52
Compound (SMILES): C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: NZVUUDIKFLEQDP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.46, ALogP 3.25, HBA 7, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCc1ccco1
InChIKey: QYSPUPHKXNBCJB-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 383.41, ALogP 2.93, HBA 7, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1
InChIKey: ZIUUJQFALWMFMS-BZSJEYESSA-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 423.54, ALogP 3.96, HBA 7, HBD 1, PSA 111.39, QED 0.72
Compound (SMILES): O=C(NN=C1CCCC1)c1sc2ccccc2c1Cl
InChIKey: SSMUZTAHBRYHGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.79, ALogP 4.21, HBA 3, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: FVKYGPMJOJGTIB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.43, ALogP 4.38, HBA 7, HBD 0, PSA 74.49, QED 0.27
Compound (SMILES): c1ccc(SCCc2ccncc2)cc1
InChIKey: XFLNVXUSNWPNOC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.32, ALogP 3.42, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2cc(Br)ccc12
InChIKey: KLKMCJJIMGHGRG-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 455.38, ALogP 6.13, HBA 4, HBD 0, PSA 46.34, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c(OC)c1
InChIKey: RBDABGVVFIWROV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 378.39, ALogP 2.46, HBA 7, HBD 1, PSA 86.86, QED 0.59
Compound (SMILES): c1ccc(CCNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: WATVEGJMUSVOKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)nc1
InChIKey: UNQIEGNMXFRSSV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 368.46, ALogP 3.55, HBA 6, HBD 2, PSA 88, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2cc(CNc3ccc(N4CCOCC4)c(C(=O)O)c3)ccc21
InChIKey: KFGMOWCIJQIUJX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 2.02, HBA 7, HBD 2, PSA 88.73, QED 0.69
Compound (SMILES): CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
InChIKey: MRPDHXXPDCVBPQ-AATRIKPKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.47, ALogP -0.7, HBA 8, HBD 6, PSA 139.84, QED 0.34
Compound (SMILES): COC(=O)C/C=C/C(C)C(OCc1cccc(Br)c1)C(C)C(OC)C1CCCCC1
InChIKey: WLQAURNMRHIGBI-CSKARUKUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.47, ALogP 6.32, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(N4C(=O)C5C6CCC(C6)C5C4=O)ccc3Cl)CC2)cc1
InChIKey: WXTQJHUWKPZDCT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.99, ALogP 3.85, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JSHLKEIZXLHECC-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  14159.09 nM (pChEMBL 4.848999977111816)
Descriptors: MW 430.94, ALogP 1.82, HBA 8, HBD 0, PSA 68.3, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JXWDPNYISACYQM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.31, ALogP 3.63, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): COc1cccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)c1
InChIKey: KGONFWPDBWNIGD-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 309.37, ALogP 3.62, HBA 4, HBD 0, PSA 40.46, QED 0.74
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GEUBZLJNZSAKRV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.38, ALogP 2.33, HBA 6, HBD 0, PSA 85.15, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1
InChIKey: MUXLZZHKKCQKBL-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 319.43, ALogP 2.99, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2ccccc2C#N)c2ccccc21
InChIKey: MOFCLVZRDMHCBO-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 347.37, ALogP 2.91, HBA 5, HBD 1, PSA 84.12, QED 0.77
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccn1
InChIKey: RWPFHTRNUIWMEW-ACCUITESSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.53, ALogP 3.76, HBA 6, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): CCc1ccc(-c2nc(-c3cc4ccccc4oc3=O)sc2C)cc1
InChIKey: YPLWMHLKEWDQCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 5.45, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NCCn1ccc2ccccc21
InChIKey: WYFXOCHEEBIXEH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.41, ALogP 3.99, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1OC
InChIKey: MTQAEMUKWGKDOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.38, ALogP 4.19, HBA 6, HBD 0, PSA 57.38, QED 0.62
Compound (SMILES): Cc1cc(C(=O)C[S+]([O-])c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C
InChIKey: JFKCOUJTRBEMKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 3.49, HBA 4, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): N=C(N)Nc1nc(-c2ccccc2)c2cc(F)ccc2n1
InChIKey: LNOMSJXJZXOIPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.29, ALogP 2.74, HBA 3, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)C(C)C)cc12
InChIKey: LTPLYLNZHAAYQZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.37, ALogP 2.27, HBA 5, HBD 2, PSA 80.68, QED 0.85
Compound (SMILES): CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1
InChIKey: SROKXKMTKYUSNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.49, ALogP 4.34, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccccc4)ncnc32)cc1
InChIKey: VGQPYIHZXOYXCZ-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 408.48, ALogP 5.88, HBA 4, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1
InChIKey: HGFPAJKGVAMTFY-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 337.2, ALogP 4.21, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCN3CCOCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: WSMWTECFLZDSPD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 603.47, ALogP 2.62, HBA 10, HBD 0, PSA 111.68, QED 0.31
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2c1=O
InChIKey: WVSINKOUQRKAJX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.51, ALogP 1.92, HBA 6, HBD 1, PSA 87.64, QED 0.66
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1
InChIKey: STJYYAQSJVBECH-UJCZQSIQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 681.41, ALogP 7.19, HBA 4, HBD 0, PSA 78, QED 0.21
Compound (SMILES): c1ccc(C2(CNc3ccccn3)CCCC2)cc1
InChIKey: BZOWMPLHODVTOA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.36, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CC1CCOC(c2coc3ccccc3c2=O)O1
InChIKey: ADXCKCOKWMDXRE-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 246.26, ALogP 2.62, HBA 4, HBD 0, PSA 48.67, QED 0.78
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1
InChIKey: DNGWGLRBHPVNDL-FYJGNVAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 519.41, ALogP 4.33, HBA 5, HBD 2, PSA 105.48, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: MWCSXTGSSKNQJY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 431.54, ALogP 2.7, HBA 7, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): O=C(Cc1ccc(-n2cccc2)cc1)NC1CCCCCC1
InChIKey: SLCKLCWWABSGCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.41, ALogP 3.86, HBA 2, HBD 1, PSA 34.03, QED 0.85
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: PDOHBTKCAMJWCD-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.44, ALogP 4.57, HBA 4, HBD 2, PSA 71.34, QED 0.63
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UUQMXHZCDBSSJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.8, ALogP 3.03, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)c1ccc[nH]1
InChIKey: IFDSQQKLWZTJIO-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 312.15, ALogP 3.29, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C
InChIKey: IZPOIZGCRFLZME-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.43, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2C)s1
InChIKey: NYWNQQXFAHDHCG-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 359.48, ALogP 3.23, HBA 7, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): Cc1cc(=O)c(C(=O)O)cn1-c1ccc(C(C)C)cc1
InChIKey: IRCOZPOADMDNRD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 271.32, ALogP 2.97, HBA 3, HBD 1, PSA 59.3, QED 0.93
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIKey: WUHOXESONAENFM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.54, ALogP 5.86, HBA 7, HBD 2, PSA 76.77, QED 0.32
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: XEWQFGWSDHFFKN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.4, ALogP 3.39, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2csc3c2CCCC3)c1
InChIKey: FUWUHMUFWOYZRZ-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 345.46, ALogP 4.68, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCC2(CC1)OCCO2
InChIKey: YSZMFMOYHYZVEM-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 409.87, ALogP 3.93, HBA 5, HBD 0, PSA 64.55, QED 0.64
Compound (SMILES): Oc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12
InChIKey: HBHNCNGGLCGCTP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.17, ALogP 3.41, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(O)c2ccccc21
InChIKey: TYRYRYIEHIKQEC-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 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 466.31, ALogP 2.11, HBA 6, HBD 3, PSA 117.5, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1
InChIKey: NOXSDAUDKSTXGB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.96, ALogP 4.35, HBA 7, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)c(OC)c3)=NN2S(C)(=O)=O)cc1
InChIKey: MGVMMKDTHQONIS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 2.82, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(Cl)c2)s1
InChIKey: XMPWVCLFLGKPGP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.9, ALogP 4.29, HBA 8, HBD 1, PSA 96.53, QED 0.36
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccccc1Cl
InChIKey: RJQFSJNGVSVHEZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 314.73, ALogP 4.03, HBA 4, HBD 2, PSA 80.05, QED 0.76
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21
InChIKey: CFALXKUWVPMUKW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.87, ALogP 4.94, HBA 4, HBD 0, PSA 48.3, QED 0.44
Compound (SMILES): C=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1
InChIKey: QZGNNZWLTJDKRG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.34, ALogP 2.28, HBA 7, HBD 2, PSA 86.47, QED 0.65