lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1
InChIKey: ODVMOUQZMBTVKH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.66, ALogP 4.94, HBA 5, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C1CCCCC1
InChIKey: FZBFDVYQRFLKAA-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 437.56, ALogP 1.65, HBA 6, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: MJTVWZDHOLDHHJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.4, ALogP 4.57, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cccnc4)ccc1c23
InChIKey: PVQHOJMXIGKNPM-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 367.43, ALogP 2.69, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CC(C)(CCc1nc2ccccc2[nH]1)C(=O)O
InChIKey: DBJJQAYXVLLRGG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.28, ALogP 2.61, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2
InChIKey: CAFYHHWCSWPDKI-ZBTFFADFSA-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 504.68, ALogP 4.48, HBA 8, HBD 1, PSA 88.66, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HUTHQJQVODJYED-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.49, ALogP 2.41, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(N)=O
InChIKey: RRZDIMJCOKHBTR-XFFZJAGNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.29, ALogP 0.82, HBA 6, HBD 1, PSA 122.49, QED 0.38
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(C[S+]([O-])Cc3cccc(Cl)c3)o2)cc1
InChIKey: KFHDFGDGPBDKQN-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.97, ALogP 4.75, HBA 4, HBD 1, PSA 74.53, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)c(OC)c1
InChIKey: VVCGFPHYIAZHKO-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 416.46, ALogP 3.03, HBA 6, HBD 2, PSA 106.87, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(OC)cc3c2=O)cc1
InChIKey: VBDYCYZULIEBPJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 500.51, ALogP 4.01, HBA 8, HBD 1, PSA 105.09, QED 0.36
Compound (SMILES): O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O
InChIKey: DUNQZZMQXKCENE-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 310.31, ALogP 2.41, HBA 6, HBD 3, PSA 95.58, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(F)cc1
InChIKey: NMLFQBSTLNITGK-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 426.52, ALogP 4.46, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)cc3)ncnc21
InChIKey: XPDBMZKYXRTVPE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 257.27, ALogP 2.11, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c3nc4ccccc4c-3nc2c1
InChIKey: XSBHLWCNFQDDTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 237.24, ALogP 3.36, HBA 2, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIKey: BXQOGRZUFHMDJJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466, ALogP 2.75, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1
InChIKey: DMDUOABJRNCADA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.55, ALogP 1.67, HBA 6, HBD 0, PSA 87.23, QED 0.63
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIKey: KVEKYRPGCDVALV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.49, ALogP 2.94, HBA 7, HBD 0, PSA 85.11, QED 0.58
Compound (SMILES): OCCN=C(S)NC1CCCCC1
InChIKey: OSSNZOUVMDUFJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 202.32, ALogP 1.19, HBA 2, HBD 3, PSA 44.62, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: IQWKYWGDDRPBPU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.44, ALogP 3.04, HBA 6, HBD 1, PSA 101.62, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: NFDVWSVTKXNTFK-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.4, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: GOLXSFLHJOZZGS-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 327.38, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc(F)cc1
InChIKey: OECSVVMHPCMURK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.39, ALogP 2.87, HBA 2, HBD 2, PSA 27.63, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIKey: VXPWJDQRTSEQBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.42, ALogP 1.68, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: NXJYZSDGVPTPAT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.57, ALogP 2.88, HBA 7, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: FGQGZXLTRNLSPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.32, ALogP 5.11, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1
InChIKey: WDLOPSXEHKCQKQ-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 395.5, ALogP 3.59, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2cccc(N)c2)c1
InChIKey: JNYZYDBUKUVZSZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.42, ALogP 2.03, HBA 7, HBD 3, PSA 115.25, QED 0.74
Compound (SMILES): Cc1cccc(-n2nnc3c(=O)n(Cc4ccccn4)cnc32)c1
InChIKey: KPVJTPPMQOURJP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.34, ALogP 1.73, HBA 7, HBD 0, PSA 78.49, QED 0.57
Compound (SMILES): CC(C)OC(=O)c1cccnc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZRZDVFSAJZZRNN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.4, ALogP 3.11, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)no1
InChIKey: WZBPXRYULAVWGN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.55, ALogP 2.87, HBA 9, HBD 2, PSA 130.32, QED 0.4
Compound (SMILES): O=C(NNC(=O)c1ccco1)c1cccc(Br)c1
InChIKey: AMWWTYVIFGKSPZ-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 309.12, ALogP 2.12, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)cn1
InChIKey: KQPHELBLWOMOPP-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 274.28, ALogP 1.74, HBA 5, HBD 1, PSA 90.06, QED 0.66
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COc1ccccc1
InChIKey: SRABDIMTIAXGMA-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 395.21, ALogP 0.63, HBA 7, HBD 2, PSA 102.14, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccs1)OCc1ccc(Br)cc1
InChIKey: OOWQQCMIIWMXOE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.23, ALogP 2.98, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCOC(=O)c1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12
InChIKey: BIAPDPDGWQHFTO-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 302.25, ALogP 1.2, HBA 8, HBD 1, PSA 128.31, QED 0.44
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3cccnc3)c3nnnn3c12
InChIKey: JRQCVIWGGRHIKO-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 402.46, ALogP 2.8, HBA 7, HBD 0, PSA 85.51, QED 0.51
Compound (SMILES): Cc1cc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCC4CCCO4)cc32)c(C)c1
InChIKey: DKLPWKSZYRQCET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 519.62, ALogP 4.94, HBA 6, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1OC
InChIKey: BVJVOOUZNREMTD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.97, ALogP 4.28, HBA 7, HBD 0, PSA 94.76, QED 0.52
Compound (SMILES): Cl.OCCCNCc1ccc(Cl)cc1Cl
InChIKey: CCHVDLAEJPBGII-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 234.13, ALogP 2.47, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1
InChIKey: VQICBQQLIZPWAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.49, ALogP 2.63, HBA 5, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)sc2c1CCC2
InChIKey: VZFHMVUSZZFXLL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 615.7, ALogP 6.55, HBA 7, HBD 2, PSA 89.43, QED 0.16
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIKey: SWCOHECDPIAMAA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.55, ALogP 4.76, HBA 8, HBD 2, PSA 90.3, QED 0.43
Compound (SMILES): CC(C)CCN1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1CCO
InChIKey: HBLBGFXVELHCLV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.57, ALogP 2.8, HBA 6, HBD 1, PSA 48.41, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)C1
InChIKey: SILFVNHARCTMLN-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 291.3, ALogP 1.89, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): Cc1cccc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)n1
InChIKey: XASNKYCGWLTPPC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 71687 nM (pChEMBL 4.139999866485596)
Descriptors: MW 334.3, ALogP 2.64, HBA 4, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1nccs1
InChIKey: VIOCARFHHDWDOW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.52, ALogP 3.12, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccc(O)c(OC)c1
InChIKey: DAMPZXMEIMPCOM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.45, ALogP 3.02, HBA 7, HBD 2, PSA 105.53, QED 0.47
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1
InChIKey: ZMHMOAAKSFURLB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.24, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cc1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: SJHSTAJVBYKUOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.28, ALogP 2.05, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): Cc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1
InChIKey: BKXRQMCIWMIXIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.44, ALogP 3.63, HBA 3, HBD 1, PSA 51.42, QED 0.67
Compound (SMILES): CCN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: LSAYWPZWLZUUMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.29, ALogP 0.31, HBA 7, HBD 0, PSA 72.18, QED 0.55
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: ZEOJNTJQBFWIBL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.82, ALogP 3.71, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(C)=O)CS(=O)(=O)C3)cc1
InChIKey: LRMZAJKUTWHNFT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.36, ALogP 1.27, HBA 6, HBD 1, PSA 90.29, QED 0.92
Compound (SMILES): COc1cc2ccc([C@H](C)NCC#N)cc2cc1OC
InChIKey: ZQVCEOVTNDOCPP-NSHDSACASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.33, ALogP 3.03, HBA 4, HBD 1, PSA 54.28, QED 0.85
Compound (SMILES): Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: OFWUTLYOGLOZID-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 254.23, ALogP 1.6, HBA 7, HBD 1, PSA 111.16, QED 0.66
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2nc3ccc(C)cc3cc2C#N)CC1
InChIKey: OISFILOEQCOPHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.52, ALogP 2.87, HBA 8, HBD 0, PSA 86.76, QED 0.65
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2CO)CC1
InChIKey: BWKATSIJPKZFGP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.66, ALogP 1.8, HBA 8, HBD 3, PSA 154.58, QED 0.43
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3c(C)c(C)cc1c32
InChIKey: OQPKDMUZOXBYHT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 3.81, HBA 5, HBD 1, PSA 96.42, QED 0.69
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: CMAKWWNATDQENM-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 530.61, ALogP 5.19, HBA 9, HBD 1, PSA 96.5, QED 0.24
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)c2ccncn2)c1
InChIKey: DJIGQKHESFWLFA-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 399.5, ALogP 4.53, HBA 6, HBD 0, PSA 56.07, QED 0.46
Compound (SMILES): COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1
InChIKey: IPIOFSASIRPEHU-XQNSMLJCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.54, ALogP 4.72, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): CN(CCO)c1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: AVERNXFAFGEOGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.37, ALogP 1.94, HBA 7, HBD 1, PSA 101.5, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccc3c(c2)OCO3)N1c1ccccc1
InChIKey: AWSXFPWTQAIUGE-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 417.42, ALogP 2.93, HBA 5, HBD 3, PSA 100.13, QED 0.61
Compound (SMILES): C=CCn1c(S)nnc1Cc1nc2ccccc2[nH]1
InChIKey: RPGMYBQMVSVJFS-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 271.35, ALogP 2.22, HBA 5, HBD 2, PSA 59.39, QED 0.56
Compound (SMILES): Cc1ccccc1Cn1c(-c2cncs2)nc2ccccc21
InChIKey: ZBXKGWCRJZOIMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.41, ALogP 4.52, HBA 4, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1
InChIKey: COQREYZKYHIAOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.33, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIKey: ZMBIOAXSLWDDIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.43, ALogP 5, HBA 7, HBD 1, PSA 86.48, QED 0.31
Compound (SMILES): CN(c1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1
InChIKey: AAFJXTWDIAOYFI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.41, ALogP 2.4, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)c1cccs1
InChIKey: JAOATPLIHZIGGF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 14073 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.5, ALogP 5.42, HBA 5, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): CC[C@@H](C)CN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C
InChIKey: XHLAQUDEYPOHJH-PXAZEXFGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.4, ALogP 3.66, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br
InChIKey: FHCSPCYVCOXIKF-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 411.3, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1
InChIKey: HTHACNLAFDUJGS-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 315.41, ALogP 4.29, HBA 3, HBD 1, PSA 51.47, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)CC(c2ccc(OC(C)C)cc2)c2ccccc2OC)c1
InChIKey: ADNGLILLLPQKSS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.52, ALogP 5.65, HBA 4, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): CN(C)CCCNC(=O)CC(c1ccccc1)c1ccccc1O
InChIKey: GDRYSJVBGVKDKN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.44, ALogP 2.98, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): Cc1cccc(CSc2nncc(O)n2)c1
InChIKey: CQPVMRYRSRDNHE-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 233.3, ALogP 2.18, HBA 5, HBD 1, PSA 58.9, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KLTAUWKWTAIYDF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.84, ALogP 3.62, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: ANNIHKXRSJJMHU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.38, ALogP 2.57, HBA 4, HBD 1, PSA 30.71, QED 0.78
Compound (SMILES): O=C(NCCF)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JRGDRDWPHVXQOV-KMDXXIMOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.47, ALogP 3.97, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1
InChIKey: YDWYMPLCOUYNKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.56, ALogP 5.05, HBA 6, HBD 2, PSA 113.94, QED 0.34
Compound (SMILES): CN1CN(C)C(c2ccncc2)=C1c1ccncc1
InChIKey: UMUUHYNCVCOFSC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: CCLZTZSONSFBSK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.5, ALogP 2.92, HBA 7, HBD 2, PSA 119.51, QED 0.55
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)c2C(N)=O)C1
InChIKey: GDNUVZBHSYAVRV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 463.36, ALogP 3.82, HBA 6, HBD 2, PSA 103.15, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)n2cnnc2N)cc1
InChIKey: QXYXZOXEPMANBZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 202.22, ALogP 0.86, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1Cl
InChIKey: ZPMAWJPCUNSPHD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.82, ALogP 4.76, HBA 4, HBD 1, PSA 64.24, QED 0.51
Compound (SMILES): Cn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl
InChIKey: MFANLTLYVWEBED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.9, ALogP 3.46, HBA 8, HBD 0, PSA 74.31, QED 0.46
Compound (SMILES): O=C(CSc1nnc(O)nc1O)NC1CCCCC1
InChIKey: BKQXIMBFNRRECV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.34, ALogP 0.82, HBA 7, HBD 3, PSA 108.23, QED 0.7
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NN=C(S)Nc1ccc(Br)cc1Cl
InChIKey: QTTYRIWBALHPHT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.74, ALogP 3.88, HBA 4, HBD 5, PSA 93.95, QED 0.16
Compound (SMILES): O=C1NC(=O)C2(C(=O)N1)C(c1ccc(F)cc1)N=C(S)NC2c1ccc(F)cc1
InChIKey: CKNSBQHSRAPRDG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.41, ALogP 1.99, HBA 5, HBD 4, PSA 99.66, QED 0.44