lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIKey: OXHDGQFMAJFGBV-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 317.82, ALogP 2.52, HBA 6, HBD 0, PSA 64.85, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl
InChIKey: HYHJSCQFKPYRIH-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 500.47, ALogP 5.5, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): Sc1nnc(COc2ccccc2)n1C1CCCCC1
InChIKey: TUFSOGPLRUAVHM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.4, ALogP 3.65, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1
InChIKey: WCBQIFIMSZEPCD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.42, ALogP 3.95, HBA 5, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)nc2s1
InChIKey: RNUPAOQUHZGTLB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.87, ALogP 2.48, HBA 7, HBD 1, PSA 93.43, QED 0.75
Compound (SMILES): COC(=O)CNc1c(-c2ccccc2)nc2ccc(Br)cn12
InChIKey: VLRPQFKKAAHIGA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.21, ALogP 3.35, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CCCn1c(S)nnc1Cc1ccccc1
InChIKey: CNJOWVZJYWWTND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.34, ALogP 2.57, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccccc2)c2oc3ccccc3c2n1
InChIKey: HYRMHNXXZWEQDP-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 349.42, ALogP 4.42, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): CC1(C(=O)Nc2nccs2)Cc2ccccc2C(=O)O1
InChIKey: RHBJOYYTWBDWLX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.33, ALogP 2.25, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1
InChIKey: ZXYJBKOCIMSSPX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.34, ALogP 1.85, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: BQKNJQFCUMBCLJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.4, ALogP 3.33, HBA 5, HBD 2, PSA 80.57, QED 0.9
Compound (SMILES): CC(C)(C)SCCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CPQSIBCYTIFQNM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.48, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: CBFVKKYBQHBJCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.45, ALogP 3.75, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: BCPIDEZOFPWDIR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 557.74, ALogP 5.95, HBA 6, HBD 0, PSA 70.91, QED 0.4
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)s1
InChIKey: SYSMVOANBVDZNG-LFYBBSHMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 3.57, HBA 7, HBD 3, PSA 113.08, QED 0.34
Compound (SMILES): CCCCSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1
InChIKey: UHLHEXXZSRBRRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.83, ALogP 4.07, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)CSc1nc2ccccc2o1
InChIKey: FBAFBGIMFKZAFI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.34, ALogP 3.54, HBA 4, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): OC1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: XHZHLECUMQFCMX-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 388.45, ALogP 4.16, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC
InChIKey: OHUDAHFXGSOARR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 307.34, ALogP 0.55, HBA 7, HBD 2, PSA 90.3, QED 0.8
Compound (SMILES): COc1cccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: QIDKEOUPLOOIRV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.58, ALogP 4.42, HBA 7, HBD 1, PSA 71.08, QED 0.42
Compound (SMILES): C/C(=N/Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-UNOMPAQXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): COc1cc(NC(S)=Nc2cccnc2)cc(OC)c1
InChIKey: JSTOLLBVRXQYDF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: RNKOMDFCDSZMCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.37, ALogP 2.52, HBA 6, HBD 1, PSA 77.11, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIKey: SLHLSAOQHYXDAQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Cn2c(SCc3ccc(C)cc3)nc3cccnc32)c(OC)c1
InChIKey: YBYDJHPHXZRAAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.55, ALogP 4.69, HBA 7, HBD 1, PSA 78.27, QED 0.39
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JSWZSIJUJWPQSC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.45, ALogP 2.64, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIKey: PSDWKGVLWRDPNI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.31, ALogP 2.92, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIKey: HMOHQKVKFHXEQW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.45, ALogP 5.17, HBA 7, HBD 0, PSA 108.63, QED 0.16
Compound (SMILES): CC(C)CN1CCc2nc(-c3ccccc3)c3c(c2C1)COC(C)C3
InChIKey: FCHRJJMYSAMNDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.48, ALogP 4.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIKey: URTPSVXHRXLVEH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.19, ALogP 1.67, HBA 3, HBD 3, PSA 80.14, QED 0.44
Compound (SMILES): N=C(NOC(=O)Cc1ccccc1)c1ccccc1Cl
InChIKey: GWUGZOZPXGRRLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.73, ALogP 2.96, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(C)CC2)c1C
InChIKey: AFPNZEVXFINEEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.54, ALogP 3.94, HBA 6, HBD 1, PSA 61.61, QED 0.69
Compound (SMILES): CN(C)/C=C/C(=O)c1nnn(C2CCCCC2)c1NC1CCCCC1
InChIKey: HRAMTWPDMUYPFA-BUHFOSPRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.49, ALogP 3.79, HBA 6, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: KRJAEYDFBGVIJB-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.31, ALogP 3.12, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: JBUYSARPCXKALO-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 281.27, ALogP 3.38, HBA 3, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: WIIWKHYVQNTPMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.37, ALogP 3.91, HBA 6, HBD 1, PSA 86.48, QED 0.59
Compound (SMILES): CN(C)CC(C)(C)CNC(=O)C1CCN(Cc2ccccc2O)CC1
InChIKey: LRXLNMZQHZJZBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.5, ALogP 2.31, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)c1
InChIKey: KWUONWKBBNMQAD-DHQHLYBYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 567.65, ALogP 8.18, HBA 3, HBD 0, PSA 29.54, QED 0.22
Compound (SMILES): Cc1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C
InChIKey: JHLXCVOASIHXHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.52, ALogP 5.81, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccco1
InChIKey: MLMDVKKACBZFJD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 278.31, ALogP 4.28, HBA 3, HBD 2, PSA 54.27, QED 0.75
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=O)c2cc1OC
InChIKey: RZRWFZBYUUDFIH-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 466.54, ALogP 2.06, HBA 7, HBD 1, PSA 96.87, QED 0.6
Compound (SMILES): Cc1ccc(-c2onc3ccc(C=O)cc23)cc1
InChIKey: AKCMMYWXXNCXES-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.26, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): CN1C(=O)CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C1=O
InChIKey: CPCLPXGSRWIPTQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.37, ALogP 1.5, HBA 4, HBD 1, PSA 69.3, QED 0.85
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: BXPBRMJJJFUKLE-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 408.27, ALogP 5.2, HBA 5, HBD 1, PSA 85.13, QED 0.46
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AUKKYACLJHFZDR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.63, ALogP 3.2, HBA 8, HBD 0, PSA 94.39, QED 0.33
Compound (SMILES): Cc1ccc(C2OCC3(CO)COC(c4ccc(C)cc4)N23)cc1
InChIKey: ZTDOUYKICCDXMV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.41, ALogP 3.09, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1
InChIKey: UJPPQJXFNZBRED-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 344.37, ALogP 4.1, HBA 4, HBD 1, PSA 64.24, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: ZMIULHYUSUITAX-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 369.49, ALogP 2.89, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): O=C(NCc1nc2cc(Br)c[nH]c-2n1)c1ccccc1
InChIKey: QHNFYTLXAVVBSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.17, ALogP 2.6, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1OCC
InChIKey: NFXJJAMCOQMULV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.54, ALogP 2.49, HBA 9, HBD 0, PSA 94.84, QED 0.47
Compound (SMILES): O=C(CCCCl)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: WDBDIEWSGWBKNA-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  30910 nM (pChEMBL 4.510000228881836)
Descriptors: MW 279.73, ALogP 1.87, HBA 3, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1c1ccc(Cl)cc1
InChIKey: AJLGIQNNYJFJPV-UHFFFAOYSA-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 > 54683 nM (pChEMBL 4.26200008392334)
Descriptors: MW 323.74, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1nc2ccccc2s1
InChIKey: FJTVSMDFNPODDK-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 322.35, ALogP 3.6, HBA 6, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): COc1ccc(C2CC3=NC(C)=C(C(=O)Nc4ccccc4C)C(c4coc5ccc(C)cc5c4=O)C3=C(O)C2)cc1OC
InChIKey: DCGGANDGZGLKCM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 590.68, ALogP 7.27, HBA 7, HBD 2, PSA 110.36, QED 0.24
Compound (SMILES): N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1
InChIKey: UNAZSKRCBSOLLX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.43, ALogP 3.33, HBA 4, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): COc1cccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)c1
InChIKey: UIMJKHKTMDUXRX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.83, ALogP 3.67, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: YCOXMJNVDRMXJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.94, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cn1)c1cccs1
InChIKey: ZYMDJTMLIHWJFO-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 342.24, ALogP 3.03, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCCCSc1nnc(-c2ccccc2)c2ccccc12
InChIKey: JLRZQRMAYNOZCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.42, ALogP 5.19, HBA 3, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: LVOROODZGSJCJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 3.61, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC1CCCN(c2csc3ccccc3c2=O)C1
InChIKey: UQIYLRHIZIGSTO-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 259.37, ALogP 3.5, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): OC1C=CSc2nc3ccccc3n21
InChIKey: KPQGNYZDIOWNDF-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 204.25, ALogP 2.15, HBA 4, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): Cc1ccc(Oc2nn[nH]n2)cc1
InChIKey: MDZNENQZZRVEDI-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 176.18, ALogP 1.3, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c(C)c1
InChIKey: RSRMAKDUZMSVLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.5, ALogP 4.59, HBA 6, HBD 1, PSA 54.69, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: HEFFCQILGLLHQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.35, ALogP 2.82, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cl.OCCN(CCO)CC(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HHMUSFOLRPCTES-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.54, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.57
Compound (SMILES): CC(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1
InChIKey: COMNIPIKXAXTGB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 339.44, ALogP 2.21, HBA 6, HBD 1, PSA 89.02, QED 0.87
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1
InChIKey: VISYCDMXPVNZOZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 304.76, ALogP 2.93, HBA 6, HBD 1, PSA 73.8, QED 0.79
Compound (SMILES): CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
InChIKey: YSEXMKHXIOCEJA-FVFQAYNVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 640.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 484.39, ALogP 3.91, HBA 6, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1
InChIKey: VWLPEJSPURQONM-UHFFFAOYSA-O
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)nc2c1
InChIKey: MTVOJCCQWYUXSY-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: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.44, ALogP 4.18, HBA 7, HBD 1, PSA 98.87, QED 0.39
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIKey: WWYXQYASDFTHRC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.37, ALogP 1.71, HBA 8, HBD 2, PSA 119.85, QED 0.59
Compound (SMILES): Cc1nn2c(NCCCN3CCOCC3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: VIEJJSTYWIRWOQ-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 391.52, ALogP 3.33, HBA 6, HBD 1, PSA 54.69, QED 0.65
Compound (SMILES): Cc1cc(N2C(=O)C3CCCN3C2c2ccc(Cl)c(Cl)c2)no1
InChIKey: UOHXLVYVKFLPNS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.22, ALogP 3.8, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(CSc2ncccn2)cc1
InChIKey: KQPVABWVPDJCLC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.43, ALogP 4.33, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: DFBGVEJEWVUAAP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.32, ALogP 4.12, HBA 5, HBD 1, PSA 94.61, QED 0.56
Compound (SMILES): c1ccc2c(c1)CC1(CCCC1)n1nnnc1-2
InChIKey: QNWUNSOOORTWDJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 226.28, ALogP 2.17, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SC(C)C2
InChIKey: PKXBQEKVOZFHFJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 2.85, HBA 6, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): O=C1C2C=CC=CC2=NC(=S)N1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ITBAGYWFZWAHMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.59, ALogP 5.17, HBA 3, HBD 0, PSA 35.91, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccccc2)C1
InChIKey: QCZIBVAOWTYDRC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.36, ALogP 2.43, HBA 4, HBD 2, PSA 95.68, QED 0.71
Compound (SMILES): CC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIKey: HYEYJAPSLHHBLG-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 269.39, ALogP 3.56, HBA 3, HBD 0, PSA 39.92, QED 0.82
Compound (SMILES): CCOC(=O)c1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12
InChIKey: FCFLOFDGZFDZFZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.45, ALogP 2.83, HBA 7, HBD 1, PSA 86.27, QED 0.7
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4cccnc4)cc23)cc1
InChIKey: YWFSFRMYQRONTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C
InChIKey: MHTRURIKBXQYST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 4.28, HBA 7, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CCC1C2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-RDAXWTIDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): O=c1oc2ccc3ccccc3c2c2c1SC(C(F)(F)F)C2
InChIKey: BJBGQJXMDPSVAL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.31, ALogP 4.53, HBA 3, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C)cc4)C(C)C3)c3ccccc3n2)cc1
InChIKey: NGUQKPGLESYICA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.6, ALogP 5.96, HBA 4, HBD 0, PSA 45.67, QED 0.36
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1
InChIKey: VZVKKWSFCAQRMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.28, ALogP 2.21, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(F)cc3)c(NCc3ccccc3)cc21
InChIKey: DCPRGNCCVPDJHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.5, ALogP 3.43, HBA 6, HBD 2, PSA 85.13, QED 0.48
Compound (SMILES): COc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)ccc1OCc1ccc(F)cc1
InChIKey: GCXCNIKJMGEBTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.55, ALogP 4.69, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ORZBJNBCIDLGNT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.32, ALogP 1.85, HBA 5, HBD 1, PSA 76.07, QED 0.87
Compound (SMILES): O=C(C1CCN(Cc2cccs2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: YTVPZIDVUOIPEI-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 3.03, HBA 6, HBD 0, PSA 45.25, QED 0.73