lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: QDMKBPFKVHCOEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.09, ALogP 2.89, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Oc1c2c(nc3cc(-c4cccc(Cl)c4)nn13)CCC2
InChIKey: VBYONGOUHSHGSV-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 285.73, ALogP 3.24, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1
InChIKey: WRJYENHIJRQRFF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.36, ALogP 3.22, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): CC(C)c1ccc(O)c(NC(=O)c2nc[nH]n2)c1
InChIKey: DBQOJGRDUAVBEQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 1.89, HBA 4, HBD 3, PSA 90.9, QED 0.72
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: AEVQUNYDBXFHOP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.52, ALogP 2.7, HBA 6, HBD 0, PSA 101.06, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1
InChIKey: KYDXOETYMSFDFZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.46, ALogP 3.49, HBA 6, HBD 2, PSA 105.46, QED 0.46
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1N=C(S)NC
InChIKey: GHUNMSMWUMHIJJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 3.73, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1
InChIKey: XKLSLQRIDUZKNN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 2, PSA 99.03, QED 0.48
Compound (SMILES): Cc1cc(C)c2c(N)c3ccccc3nc2n1
InChIKey: TZNYLDDNIITWPM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.98, HBA 3, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(C)cn3)n2)cc1
InChIKey: VEQFWDSQSORWQK-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 297.38, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): C[As+](C)(c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1.O=[N+]([O-])O
InChIKey: QIRTZFGQAVHKFZ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.99
Compound (SMILES): C=CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1.Cl
InChIKey: WLGBVLSVHFCNEN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.33, ALogP 2.21, HBA 5, HBD 3, PSA 88.24, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)cc1
InChIKey: DWMOMMVGJHACRO-IZZDOVSWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.29, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1ccc(Cl)cc1.c1ccncc1
InChIKey: CTCVSQWKASZIQY-HYMQDMCPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.92
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1
InChIKey: RSGCRDWFUOFDES-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.49, ALogP 1.61, HBA 9, HBD 0, PSA 109.08, QED 0.32
Compound (SMILES): COc1cccc(NC(S)=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: VBQVRAKEPFEYAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.44, ALogP 2.41, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1cccnc1
InChIKey: UYDZUMJCHXHXMM-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc(C)cc(O)n2)c1
InChIKey: WTFOIHXXPNPGEB-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 333.37, ALogP 2.01, HBA 7, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2ccc([N+](=O)[O-])cc2)c(O)cc1OC
InChIKey: AJTMKSRKISZWOI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.35, ALogP 3.93, HBA 5, HBD 2, PSA 101.28, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)c2cc(F)ccc2F)c1C
InChIKey: FNSSFDGJXCBXJL-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 307.3, ALogP 3.32, HBA 3, HBD 1, PSA 59.16, QED 0.7
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIKey: VTQQTXFUFIHJAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.35, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): c1ccc2c(N3CCCCC3)nc(N3CCCCC3)nc2c1
InChIKey: FBLIPIFFUYCEGY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.42, ALogP 3.61, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIKey: TYVCUMGNLYSVSE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 522.64, ALogP 4.78, HBA 8, HBD 1, PSA 72.86, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1
InChIKey: XKVMGWGZVAIXEG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.58, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c3c(c(=O)oc2c1)CCC3
InChIKey: ZMXYZRLJKQALBE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.33, ALogP 5.31, HBA 5, HBD 0, PSA 82.58, QED 0.34
Compound (SMILES): COc1ccc(CCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
InChIKey: WBARTTIHBKDFFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.42, ALogP 3.3, HBA 7, HBD 1, PSA 98.98, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1C
InChIKey: XLIPZCWLGMACNM-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 375.48, ALogP 3.11, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CCCCN=C(S)N=NC1=C(O)c2cccc3cccc1c23
InChIKey: RZWZXPJHQZLWQZ-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 311.41, ALogP 5.08, HBA 3, HBD 2, PSA 57.31, QED 0.27
Compound (SMILES): CC(=O)c1cc(C(=O)c2ccccc2)sc1Nc1ccccc1
InChIKey: MQIPEVCHKYGTDQ-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 321.4, ALogP 4.93, HBA 4, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)s1
InChIKey: RHZVORXWIUUIJZ-WJDWOHSUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 532.99, ALogP 3.13, HBA 9, HBD 3, PSA 150.46, QED 0.31
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1
InChIKey: BMPLBXBMYGGWBA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.55, ALogP 4.75, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): Cc1ccsc1CN(C(=O)c1oc2ccc(Br)cc2c1C)C1CCS(=O)(=O)C1
InChIKey: ALEXMYKDKPRYEO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.42, ALogP 4.7, HBA 5, HBD 0, PSA 67.59, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIKey: RCSVWPXSLRBIDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.97, ALogP 4.78, HBA 6, HBD 1, PSA 62.53, QED 0.46
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1
InChIKey: BSBRCTTYDQPOOJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  16730 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 325.33, ALogP 1.63, HBA 7, HBD 1, PSA 91.04, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2c(O)c3ccccc3n(C)c2=O)c1
InChIKey: VXOPKODTVDTKHL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.36, ALogP 1.63, HBA 5, HBD 3, PSA 100.43, QED 0.61
Compound (SMILES): CC(C)c1nccn1Cc1ccc(Cl)cc1Cl.O=[N+]([O-])O
InChIKey: LWIDRZHNSJZQGP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.18, ALogP 4.36, HBA 2, HBD 0, PSA 17.82, QED 0.81
Compound (SMILES): O=C(Nc1cccc(F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1
InChIKey: JDSSEUOTSWNYGT-RVDMUPIBSA-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 356.38, ALogP 3.89, HBA 4, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): Cc1c(CCC(C)C)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N
InChIKey: BBKRJPRBKOGDRW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.46, ALogP 4.75, HBA 5, HBD 0, PSA 58.91, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccccc12
InChIKey: VSQZAFNNCVYGIM-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 330.31, ALogP 5.5, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): S=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1
InChIKey: RLGFSWQPEUSZTO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.61, ALogP 2.63, HBA 4, HBD 2, PSA 54.77, QED 0.83
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4cccc(C(=O)O)c4)ncnc32)cc1
InChIKey: CNZRMHVYEAFJRB-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 345.36, ALogP 3.57, HBA 6, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(N=NN(C)C)cc1
InChIKey: PDOLRHLZGYQIGP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.26, ALogP 2.42, HBA 4, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CCn1c(O)c(N=NC(=O)c2cccs2)c2ccccc21
InChIKey: PDGRTXPLBDUMGB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 70170 nM (pChEMBL 4.150000095367432)
Descriptors: MW 299.36, ALogP 4.35, HBA 5, HBD 1, PSA 66.95, QED 0.73
Compound (SMILES): N=C(NCc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIKey: OSXQYLJAXOZOJV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 297.31, ALogP 1.87, HBA 4, HBD 3, PSA 83.44, QED 0.6
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C
InChIKey: MDBDHVBWWBNOTF-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 429.5, ALogP 3.73, HBA 6, HBD 2, PSA 110.53, QED 0.59
Compound (SMILES): Cc1ccc(N2C(=O)NC(NS(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1C
InChIKey: WWZCWZZPUWPPRN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.4, ALogP 2.6, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIKey: MVGJZEFMJHORGT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.36, ALogP 3.86, HBA 3, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc(Cl)c(Cl)c2)c(OC(F)F)c1
InChIKey: BYZTYQQPRFCLCI-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 377.24, ALogP 5.93, HBA 2, HBD 2, PSA 33.62, QED 0.39
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)s1
InChIKey: UDTGGEHYKCUCGD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.48, ALogP 3.64, HBA 7, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): CN(C)CCNC=C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: ZUGMTXDCVONBCH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.22, ALogP 4.91, HBA 4, HBD 3, PSA 73.47, QED 0.21
Compound (SMILES): C1CSC2(N1)C1CC3CC(C1)CC2C3.Cl
InChIKey: WUSIWZPDQBYXBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.36, ALogP 2.48, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COc1ccc(CCCC(=O)NC2CCCCC2C)c(C)c1
InChIKey: QTGGISXMHSCJFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.45, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOC(=O)C(C(C)=O)c1c(Br)c(O)c(O)c2c(C(=O)c3ccc(C)cc3)coc12
InChIKey: UYUXWHJPWJUMJI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.29, ALogP 4.38, HBA 7, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)N=C(N)Nc2nc3ccccc3o2)cc1
InChIKey: CMOGQTDVPNDKTI-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 294.31, ALogP 2.7, HBA 3, HBD 2, PSA 93.51, QED 0.56
Compound (SMILES): CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: KWKITYGQKWETFY-SFQUDFHCSA-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 419.59, ALogP 2.69, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): COCCNCC(=O)N1CCCCCC1.O=C(O)C(=O)O
InChIKey: OVBRXQXFOLCCPM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.31, ALogP 0.62, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: IJQPHUGDCQVBCH-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 416.48, ALogP 5.12, HBA 5, HBD 1, PSA 90.06, QED 0.47
Compound (SMILES): Cc1ccc(OCCCN2CCOCC2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: RFLXHWXNHXVAMJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.32, ALogP 2, HBA 5, HBD 0, PSA 64.84, QED 0.45
Compound (SMILES): Cc1cccc(N=C(S)NCCc2ccccc2)n1
InChIKey: BNAIDYBVJVKVHN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.39, ALogP 3.14, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: FMPNWPSWWZIBRT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.88, ALogP 3.44, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O
InChIKey: XNBWOQQNJCYXRI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.61, ALogP 0.25, HBA 9, HBD 1, PSA 113.84, QED 0.56
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2
InChIKey: NKRGJNZQQYCJHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 229.3, ALogP 3.9, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)C=CC1=O
InChIKey: NJMSTNJRQFSDPW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.72, ALogP 3, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CN(C)Cc1cc(C(C)(C)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc(CN(C)C)c1O
InChIKey: LLIYAFSMVQLZQF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.68, ALogP 3.67, HBA 6, HBD 2, PSA 53.42, QED 0.57
Compound (SMILES): CC1CCC2C(=O)N(c3ccc(NC4CCN(Cc5ccccc5)CC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIKey: XFKGQACUIQBSCJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 4.6, HBA 6, HBD 1, PSA 95.79, QED 0.37
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1
InChIKey: KTJZESHDLXWFPF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 572.75, ALogP 6.47, HBA 7, HBD 0, PSA 60.47, QED 0.2
Compound (SMILES): CCCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: FKOKOJREXZYLQF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.36, ALogP 3.68, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: BCHOAUYQSQQXCR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.46, ALogP 1.48, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: XCDVCSBMYJXNMG-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1 inhibitors)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 458.49, ALogP 6.77, HBA 5, HBD 0, PSA 46.34, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C)nn3c(O)c(Cc4ccccc4)c(C)nc23)cc1OC
InChIKey: RDAWUVVPJQJCLR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.46, ALogP 4.33, HBA 6, HBD 1, PSA 68.88, QED 0.55
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)NCCCN3CCCC(C)C3)cc1CO2
InChIKey: QBOFALRKAMDLKB-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 384.55, ALogP 4.47, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)NCc1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: WNQHPICIXMTGOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.27, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(F)cc1Cl)C(=O)CS2
InChIKey: DPONKKGRZXFVHS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 528.07, ALogP 4.04, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1cc(C)nc(-c2ccccc2)n1
InChIKey: RRKFOAKYUYBVIU-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 444.5, ALogP 3.66, HBA 10, HBD 2, PSA 119.74, QED 0.32
Compound (SMILES): COc1cc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc2c1
InChIKey: VTLRJVJJWPDFOR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.24, ALogP 3.36, HBA 5, HBD 1, PSA 81.16, QED 0.86
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIKey: FVMJQEPDTRIYEQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.28, ALogP 5.36, HBA 6, HBD 1, PSA 86.09, QED 0.46
Compound (SMILES): CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12
InChIKey: SSKFYSGEJVBKDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.27, ALogP 2.21, HBA 6, HBD 0, PSA 82.81, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: YGLMEFKEFFUNHX-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 464.54, ALogP 3.55, HBA 5, HBD 0, PSA 83.99, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Oc2ccccc2N2C(=O)C3CCC(C)CC3C2=O)cc1
InChIKey: BIVKITRJRSZAIZ-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 377.44, ALogP 4.14, HBA 4, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(F)cc1
InChIKey: IXDXYVODJZPWIE-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 468.6, ALogP 4.7, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): CCc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: GHASBGIUHPPGDO-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 318.46, ALogP 3.05, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CSc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: NGGAOUVCBSRDEF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.79, ALogP 4.71, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1ccc(C2(O)C[N+](c3ccccc3C)=C3SCCN32)cc1.[Br-]
InChIKey: WBEXCYYJHVDMQZ-UHFFFAOYSA-M
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 325.46, ALogP 3.21, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: KGSRWXSYHTYCIB-UKTHLTGXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.34, ALogP 3.37, HBA 5, HBD 1, PSA 63.83, QED 0.88
Compound (SMILES): Cc1cccc(-n2nc(C)c3c2N=C2CCCC(O)=C2C3c2ccccn2)c1
InChIKey: UVINIJXELDZEAI-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 370.46, ALogP 5.1, HBA 5, HBD 1, PSA 63.3, QED 0.68
Compound (SMILES): Cc1nc2sccn2c1-c1nc(-c2cc3ccccc3o2)cs1
InChIKey: FEINYLFUPSKGMQ-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 337.43, ALogP 5.24, HBA 6, HBD 0, PSA 43.33, QED 0.44
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2ccccn2)ccc1F
InChIKey: OYSQACZJZVZOFL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.32, ALogP 2.42, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cn2)c1C
InChIKey: MRSWLOCVKGUGIB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.32, ALogP 2.79, HBA 3, HBD 2, PSA 74.85, QED 0.84