lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(=O)N(c1ccc(F)cc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1ccco1
InChIKey: LFBKBBRLFDWXNQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 479.51, ALogP 3.22, HBA 5, HBD 2, PSA 100.88, QED 0.49
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)NCCC2=CCCCC2)S(C)(=O)=O)c1
InChIKey: LVHJJSZOGWMKCD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.49, ALogP 2.66, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)C3CCCCC3)C(c3cccs3)C2)cc1
InChIKey: VHRGUYDJLGOKGD-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 431.58, ALogP 4.38, HBA 5, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: YXQAZZBQYRAKRQ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.73, ALogP 3.74, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: HPTRQYGGCRNYKM-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 476.58, ALogP 2.74, HBA 8, HBD 1, PSA 110.72, QED 0.45
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccc(Cl)cc1Cl
InChIKey: SGQKIQHPQRWOFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.11, ALogP 3.3, HBA 5, HBD 3, PSA 105.44, QED 0.73
Compound (SMILES): O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCC(O)CC1
InChIKey: MKPQAPFBEKGRTM-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 350.42, ALogP 3.21, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CC3CCC2C3)cc1
InChIKey: RDSKNGRXGFLMMM-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 304.42, ALogP 3.36, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(O)n2)n1
InChIKey: QXHVBAAMXAXLBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.54, ALogP 4.35, HBA 5, HBD 2, PSA 95, QED 0.49
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2C(C)CCCC2C)c(C)o1
InChIKey: PXXMGPRGFYCUSR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.36, ALogP 2.84, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C
InChIKey: DBGHXZHAYFIKKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.43, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCc1ccc(N2CC(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1
InChIKey: QECMXCRSTCIXAS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.58, ALogP 2.57, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2cccs2)cs1
InChIKey: BXUWNKLFWGQUJH-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 312.38, ALogP 3.67, HBA 5, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): O=C(CSc1nc2cc(Br)c[nH]c-2n1)Nc1ccc2c(c1)OCO2
InChIKey: VPHRHCSDJOQWSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.25, ALogP 3.13, HBA 6, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CNCc1cccs1.Cl
InChIKey: FHTYDUZNHWVOQK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.48, ALogP 3.17, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UJLZPCLUHVKGSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.27, ALogP 3.51, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)c2cnccn2)cc1
InChIKey: QINGSNUECRRYFD-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 285.3, ALogP 1.26, HBA 5, HBD 1, PSA 81.18, QED 0.84
Compound (SMILES): COC(=O)Cc1c(OC)ccn(CCc2c[nH]c3ccccc23)c1=O
InChIKey: TXTNONPWDCDFGF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.38, ALogP 2.3, HBA 5, HBD 1, PSA 73.32, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: AHZKGBXPBZDFRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.45, ALogP 3.85, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccnc1
InChIKey: DCKSMQOGTNGEPE-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 408.46, ALogP 4.24, HBA 4, HBD 1, PSA 70.5, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PHZMYJRNOGKSBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 484.96, ALogP 4.11, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccccc1NCCC(=O)OCC(=O)NC1CCCCCC1
InChIKey: AUKSWIFRQNOIJU-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 348.44, ALogP 2.88, HBA 5, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(NC(C)(C)C)nc(N(C)C)n2)cc1
InChIKey: CWEQNOCKADKALC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 3.12, HBA 8, HBD 1, PSA 89.47, QED 0.79
Compound (SMILES): COc1cccc2sc(NNC(=O)c3nc4ccccc4s3)nc12
InChIKey: VTLINUCYRLUWDQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.43, ALogP 3.67, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C(C)=O)c1C
InChIKey: NCEKMDWMBIOLRU-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 434.56, ALogP 4.78, HBA 8, HBD 1, PSA 85.36, QED 0.33
Compound (SMILES): O=C(NC(=S)NCCc1ccccn1)c1ccccc1
InChIKey: OGVUIDNTSOFGOQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.37, ALogP 1.93, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1COc2ccccc2O1
InChIKey: MGLMZUABKNCQIP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.75, ALogP 3.43, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)cc1OC
InChIKey: PZCXLRXZYLOQLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.51, ALogP 3.5, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NC(C)C)[nH]c2cc1C
InChIKey: MZIOFEVZVDCKFM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.48, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Cc1ccnc(Nc2nc3ccccc3s2)n1
InChIKey: YEKJCCQGZBAANY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 242.31, ALogP 3.14, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): O=C1CCC(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)=NN1
InChIKey: GJAAIDLLXLCMHE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 350.33, ALogP 2.26, HBA 6, HBD 1, PSA 97.97, QED 0.44
Compound (SMILES): Cc1cccc2nc(-c3cccnc3)c(NCCC(C)C)n12
InChIKey: MRYBZFXCMLXSFY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.4, ALogP 4.16, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2C)CC1
InChIKey: IATMEYWUXSSXIR-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 494.58, ALogP 3.02, HBA 8, HBD 0, PSA 110, QED 0.43
Compound (SMILES): CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1.O=C(O)C(=O)O
InChIKey: RKBABWVMRASOKL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.48, ALogP 4.75, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: NETSIAIKOPCTAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.72, ALogP 6.02, HBA 8, HBD 0, PSA 41.9, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12
InChIKey: PUTMGVAMALUJMA-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 317.35, ALogP 1.29, HBA 6, HBD 2, PSA 117.26, QED 0.81
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: DDIYWTGSGOCQNP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.37, ALogP 2.26, HBA 6, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: CBPTZQXBTXUKSD-AATRIKPKSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 366.73, ALogP 4.8, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cc1n[nH]c(C)c1N=Nc1ccc(Br)cc1
InChIKey: YNOOKMFOMDSECL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.14, ALogP 4.2, HBA 3, HBD 1, PSA 53.4, QED 0.82
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(C2=NCCS2)cc1
InChIKey: RBXFQDXHFYENKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.33, ALogP 4.39, HBA 4, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIKey: PFWMKUCOKZAXMK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 482.36, ALogP 5.22, HBA 6, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=c1c(Cc2ccccc2)c(O)cc(-c2cccs2)n1-c1ccccc1
InChIKey: BDKBIMABHDDMHK-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 359.45, ALogP 4.86, HBA 4, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
InChIKey: OJQJAEIHZJMWCM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 3.25, HBA 5, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JSGTVAXWIFNUSQ-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 491.62, ALogP 3.03, HBA 9, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): CC(C)n1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KHCXQRNCKPSYBM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.47, ALogP 1.75, HBA 8, HBD 1, PSA 90.92, QED 0.67
Compound (SMILES): COCCNC(=O)C1=C(Nc2ccc(C)cc2C)SC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=N
InChIKey: MNCXKQLDVKUYHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 599.78, ALogP 3.95, HBA 8, HBD 4, PSA 140.69, QED 0.3
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccco2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: AJEYUMXEWYEAHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.49, ALogP 5.6, HBA 5, HBD 1, PSA 72.03, QED 0.69
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc(C)c(C)c2c1=O
InChIKey: ZEIAJGNYLLZFKO-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 445.61, ALogP 4.3, HBA 8, HBD 0, PSA 66.12, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccco2)cc1
InChIKey: AHERISDBQOPPND-INIZCTEOSA-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 312.37, ALogP 2.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2ccccc2n1
InChIKey: HOMHEHAVETUBOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.28, ALogP 4.39, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1O
InChIKey: FCGBAXPVRIYYBW-YVLHZVERSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.44, ALogP 3.38, HBA 6, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1
InChIKey: RHUNQHRMDNMQRX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.48, ALogP 3.1, HBA 6, HBD 1, PSA 89.87, QED 0.46
Compound (SMILES): O=C1C(Cc2ccccc2)NC(=S)N1Cc1ccccc1
InChIKey: KCPWXWBVHYMNNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.39, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Nc1c(-c2cccc(Cl)c2)cnc2c(-c3ccccc3)cnn12
InChIKey: LSGYGGYECBGDQD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.78, ALogP 4.3, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1cc(CN2CCCCCC2)cc(OC)c1O
InChIKey: GAYIDXLGESKJJC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.35, ALogP 2.79, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): Nc1c(-c2cccs2)cnc2c(-c3ccc(F)cc3)cnn12
InChIKey: ZPBHTNCLIWHQBB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.36, ALogP 3.85, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): Cc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: MLLIYHMCHJFJJJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 3.52, HBA 7, HBD 1, PSA 82.3, QED 0.76
Compound (SMILES): CCCCn1c2c(c(=O)n(C)c1=O)C(CC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N2
InChIKey: FCFVDWXYOURYRI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.44, ALogP 1.97, HBA 8, HBD 2, PSA 128.5, QED 0.54
Compound (SMILES): COC(=O)COn1c(SCC(=O)OC)nc2ccccc2c1=O
InChIKey: AFILFYYGFRBRIA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.34, ALogP 0.26, HBA 9, HBD 0, PSA 96.72, QED 0.42
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1OC
InChIKey: QIGZWDWRTUMZJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.38, ALogP 2.72, HBA 7, HBD 1, PSA 94.92, QED 0.53
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)cc1OC
InChIKey: APESNWISNYZBNV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.46, ALogP 3.42, HBA 8, HBD 1, PSA 112.64, QED 0.63
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1C
InChIKey: PEGYXNAWMNJLTK-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 334.21, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIKey: OZISUZNBRPBLJW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.39, ALogP 2.59, HBA 6, HBD 0, PSA 75.92, QED 0.47
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc(F)c3)ccc2c1
InChIKey: PJXZXPBIKBWLCH-SOFGYWHQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.31, ALogP 4.85, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIKey: VYWIQXCVCRRCQR-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 291.23, ALogP 4.45, HBA 4, HBD 0, PSA 25.78, QED 0.78
Compound (SMILES): CN=C(S)Nc1ccc(C)cc1
InChIKey: IIMGWZIVKIMTGU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 180.28, ALogP 2.32, HBA 1, HBD 2, PSA 24.39, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: HQRZZDUKEZJFEX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3cccs3)cn2)C1
InChIKey: HOUKSAOSTCVFHF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.44, ALogP 3.31, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIKey: VRLXBGWQMKWOLJ-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 451.58, ALogP 4.1, HBA 7, HBD 2, PSA 83.2, QED 0.44
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2cccs2)c(=O)[nH]c1=O
InChIKey: HCLNXONKGIFWQO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.55, ALogP 2.99, HBA 6, HBD 2, PSA 101.19, QED 0.63
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc3c[nH]nc3c2)s1
InChIKey: YCEQVMIDFBOQTA-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 358.43, ALogP 2.9, HBA 6, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12
InChIKey: IHPRFXABLADVBE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Sc1nnc(-c2ccccc2Br)n1Cc1ccccc1
InChIKey: FBEPFEGKIVOVFB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.25, ALogP 4.04, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3)c(O)nc2cc1OC
InChIKey: IHRMYQXLMRTEPX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.47, ALogP 2.14, HBA 7, HBD 2, PSA 109.19, QED 0.58
Compound (SMILES): O=C(NC(NC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIKey: ASDNJKFSJAMMLS-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 358.4, ALogP 3.06, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: XVSXBVBMUORHRU-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 443.53, ALogP 2.68, HBA 5, HBD 2, PSA 104.81, QED 0.74
Compound (SMILES): O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1Cl
InChIKey: RVLWPOYDLHJPLJ-HJWRWDBZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.21, ALogP 4.46, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: RKIPRXRAIRECJI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.53, ALogP 5.01, HBA 6, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): c1ccc2oc(CCc3nc4ccccc4o3)nc2c1
InChIKey: LRZANFIUXIFMFK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.28, ALogP 3.75, HBA 4, HBD 0, PSA 52.06, QED 0.57
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: JRPGHUSXFQSJRQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.79, ALogP 3.44, HBA 6, HBD 1, PSA 53.08, QED 0.73
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VJBHNMXQCIZCIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.54, ALogP 1.64, HBA 7, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1
InChIKey: KAILKZVQOMCMHL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.24, ALogP 3.86, HBA 6, HBD 2, PSA 117.72, QED 0.45
Compound (SMILES): O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)NCc1ccccc1
InChIKey: UMDHUKVVEBLPNT-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 399.52, ALogP 5.41, HBA 4, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCc2cccnc2)CC1
InChIKey: IRAPYRHAYNPTSN-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 414.93, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1
InChIKey: BIGUVTFLPAZYOW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.46, ALogP 3.48, HBA 3, HBD 2, PSA 65.2, QED 0.57
Compound (SMILES): O=C(NC(=S)NCCC1=CCCCC1)c1cccnc1
InChIKey: GXKVXBQDYVPVED-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 289.4, ALogP 2.58, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CC(C)Sc1nnc(NC(=O)C2CC2)s1
InChIKey: BXUJCWDYZRWVHH-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 243.36, ALogP 2.39, HBA 5, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3c(C)cccc3C)oc12
InChIKey: SIYHGCZIYMLMFA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.66, ALogP 5.76, HBA 5, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)c1
InChIKey: HOVYMIROEVKHHH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.38, ALogP 3.36, HBA 3, HBD 1, PSA 55.4, QED 0.66