lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: ZQACZYNPHFMROL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: MJUBZHYUTYYYKQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.26, ALogP 1.35, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1OC(=O)c1cc[n+]([O-])cc1
InChIKey: BHDIYYRPRBBPFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.24, ALogP 1.33, HBA 5, HBD 0, PSA 79.54, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIKey: UZPZOHHRVBLMMN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 450.37, ALogP 3.63, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): COc1cccc(Nc2ncnc3c2cnn3C)c1
InChIKey: KRNIBKSXXXYDKH-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 255.28, ALogP 2.12, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3cccc(C(=O)O)c3)nc(O)c2c1C
InChIKey: ORANHBYVJOBPJF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.46, ALogP 3.44, HBA 7, HBD 3, PSA 112.41, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1OC
InChIKey: NGVOGGCQZJHWMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.25, ALogP 3.89, HBA 8, HBD 0, PSA 74.68, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: BEJZEGJQVILHHN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.9, ALogP 2.42, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): O=C(O)CN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21
InChIKey: OXHHEQHYXVTMEF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.74, ALogP 2, HBA 4, HBD 1, PSA 82.86, QED 0.93
Compound (SMILES): CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1
InChIKey: VSMIOQNPRCYJKR-BQYQJAHWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 2.93, HBA 4, HBD 1, PSA 70.5, QED 0.88
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1
InChIKey: ABJYGBMJBWBCHQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.4, ALogP 3.14, HBA 6, HBD 0, PSA 85.53, QED 0.64
Compound (SMILES): O=C(Oc1ccccc1[N+](=O)[O-])c1cccnc1
InChIKey: YIILCUGYQGMUJH-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 244.21, ALogP 2.21, HBA 5, HBD 0, PSA 82.33, QED 0.36
Compound (SMILES): CCC(C)C(=O)Nc1nnc(SCC(=O)NC(C)(C)C)s1
InChIKey: MAFXVXDKTZZJDV-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 330.48, ALogP 2.53, HBA 6, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)c1ccccc1S2
InChIKey: VRRANXHGVNBDQR-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 515.72, ALogP 6.55, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)CC(C)O1
InChIKey: PDJTYZIIWIAYRT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.45, ALogP 2.01, HBA 5, HBD 1, PSA 88.85, QED 0.86
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: IUXBELDMBILDLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.24, ALogP 5.32, HBA 4, HBD 0, PSA 48.15, QED 0.58
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1Cl
InChIKey: AQTMBBQQILDFOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.02, ALogP 4.72, HBA 7, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): CCCCCc1cc(O)c2c(C)cc(=O)oc2c1
InChIKey: JNQRCHFZDNUMRU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 3.54, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIKey: COHAHPNWJHSXGB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 481.57, ALogP 4.37, HBA 6, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): CCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIKey: QYQLQFGTVGIPED-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.38, ALogP 1.41, HBA 5, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(F)c2)c1C
InChIKey: YBEZXFIFCRMXMT-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 318.35, ALogP 3.51, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1CN1CCOCC1
InChIKey: BVZSXEHECAAMQQ-XMHGGMMESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 3.74, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCC(C)Nc1cc(C)nc2ncnn12
InChIKey: KOOCDDRADLASCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 205.26, ALogP 1.64, HBA 5, HBD 1, PSA 55.11, QED 0.83
Compound (SMILES): CCc1ccc(OCC(=O)N(Cc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: IJMCCLDAFDTGGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.58, ALogP 3.97, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: CKWXMLBTPQEDBB-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  985 nM (pChEMBL 6.006999969482422)
Descriptors: MW 440.5, ALogP 1.66, HBA 7, HBD 2, PSA 92.37, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1
InChIKey: NKSJSQOMIUMNBT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.04, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): CCCCC(=O)Nc1ncc(Br)s1
InChIKey: HOCBGJXGIXFATC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 54860 nM (pChEMBL 4.260000228881836)
Descriptors: MW 263.16, ALogP 3.03, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: GEPBDSVNOFOYCR-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 372.45, ALogP 2.88, HBA 6, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIKey: IPBYOZMASQYRGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.47, ALogP 3.07, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2cccc3cc(-c4ccccc4)c4ccc1c4n32
InChIKey: LIIFDTHXUURYEU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.4, ALogP 4.92, HBA 5, HBD 0, PSA 57.01, QED 0.41
Compound (SMILES): CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2)s1
InChIKey: HMJBQBWHYQDVFW-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 76554 nM (pChEMBL 4.119999885559082)
Descriptors: MW 399.45, ALogP 3.64, HBA 8, HBD 1, PSA 96.53, QED 0.4
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)N1CCCc2ccccc21.O=C(O)C(=O)O
InChIKey: QFOHFFJTCVOEFT-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 341.5, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc(O)c3nnn(Cc4ccccc4F)c3n2)CC1
InChIKey: NXNJHFDEWLJCEC-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 526.55, ALogP 2.45, HBA 10, HBD 1, PSA 132.56, QED 0.42
Compound (SMILES): CN1Cc2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc2NC1=O
InChIKey: ZTJNWWANFGWTCN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.9, ALogP 3.73, HBA 7, HBD 2, PSA 108.31, QED 0.35
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(O)c1
InChIKey: ZRYICOVXMIPQKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 3.21, HBA 8, HBD 2, PSA 126.38, QED 0.5
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2cccc(Cl)c2)o1)c1c(C)n[nH]c1O
InChIKey: CWEPOMLISBITJJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): N#Cc1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1.[Br-]
InChIKey: RUNRFCKECSSTCE-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 342.38, ALogP 2.98, HBA 3, HBD 1, PSA 73.84, QED 0.57
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2CC1C(=O)NCc1ccc(C)cc1
InChIKey: HOISPGANQAJAJX-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 455.58, ALogP 2.76, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): CCn1c(C(O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
InChIKey: QNLYCMLFRNRJME-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 342.4, ALogP 3.16, HBA 6, HBD 1, PSA 65.74, QED 0.75
Compound (SMILES): CCOC(=O)C1C(=O)C=C(C)C(C(=O)OCC)C1c1ccc(OC)cc1
InChIKey: AVFICRAHJIFRSB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.67, HBA 6, HBD 0, PSA 78.9, QED 0.57
Compound (SMILES): NC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: DLKDUJSZQXZJMS-PXAZEXFGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.44, ALogP 2.89, HBA 5, HBD 2, PSA 81.78, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccc(C)cc3)c12
InChIKey: UPBSMRYHFIJRGH-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 339.4, ALogP 3.94, HBA 6, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): CCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: RFRKXWSSFQLIFP-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 394.46, ALogP 2.37, HBA 7, HBD 1, PSA 97.29, QED 0.54
Compound (SMILES): CCOc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1
InChIKey: MJWZVLBTODKFRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.56, ALogP 4.45, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(CC(=O)Nc3ccc(F)cc3)coc2c1
InChIKey: DYCVMHPVTCNABM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 297.33, ALogP 4.37, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: IEYZBMWDBIBKCE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.81, ALogP 2.54, HBA 7, HBD 1, PSA 123.26, QED 0.49
Compound (SMILES): CCn1c(NC(C)=O)nc2ccccc21
InChIKey: CTAOPYAHPUKQBH-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 203.25, ALogP 2.01, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cn1ncc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: UODXBAJFMQNVPO-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 471.58, ALogP 3.64, HBA 6, HBD 0, PSA 70.91, QED 0.68
Compound (SMILES): C/C(=C\c1ccco1)CN1CCN(Cc2ccc(C)o2)C(CCO)C1
InChIKey: YAVRFSWMIYEWNA-FOWTUZBSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.46, ALogP 3.15, HBA 5, HBD 1, PSA 52.99, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)CC(O)COc1ccc(CNCc2cccnc2)cc1
InChIKey: XDEBFMTYUAKLPR-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 391.51, ALogP 3.24, HBA 5, HBD 2, PSA 57.62, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIKey: QENUQQHEAJGOOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.48, ALogP 2.89, HBA 7, HBD 0, PSA 59.31, QED 0.7
Compound (SMILES): CC(=O)NC(c1cc(Cl)c2cccnc2c1O)C(C)C
InChIKey: UPWFKLQAXNTZLR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.77, ALogP 3.43, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CCN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MSIQUURSTSWLPX-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 284.79, ALogP 4.16, HBA 2, HBD 0, PSA 15.6, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CCN(Cc5ccccc5)CC4)ncn3n2)cc1
InChIKey: WETFFGUZGUZRAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.55, ALogP 2.35, HBA 8, HBD 1, PSA 93.76, QED 0.44
Compound (SMILES): CC(C)NC(C)C(=O)c1ccc2ccccc2c1
InChIKey: RZEGAUHOOVLKOZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.33, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: JGSYJNTXCFGEIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.55, ALogP 4.13, HBA 8, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): COc1nc(C#N)nc(N2CCCC2)n1
InChIKey: DPZWKXVRBXCHMS-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.22, ALogP 0.35, HBA 6, HBD 0, PSA 74.93, QED 0.69
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2
InChIKey: FWZWTRMLDHXBCM-WPIUFOALSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 477.6, ALogP 1.95, HBA 9, HBD 2, PSA 105.87, QED 0.41
Compound (SMILES): COc1ccc(C2Nc3ccc(NC(C)=O)cc3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: XPSYDTJYBBTERM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 564.64, ALogP 5.96, HBA 6, HBD 3, PSA 109, QED 0.23
Compound (SMILES): CCN(CCCNC(=O)c1cc2cc3cc(OC)ccc3nc2s1)c1cccc(C)c1
InChIKey: JWTCHYBOPKPBAM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.58, ALogP 5.41, HBA 5, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(CC(=O)Nc3nccs3)CC2)cc1
InChIKey: XQFOFNCCHJZQNA-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 373.48, ALogP 2.68, HBA 5, HBD 3, PSA 86.36, QED 0.75
Compound (SMILES): O=C(Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1
InChIKey: IPQOGEIGBQEMMW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.67, ALogP 2.38, HBA 6, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): COc1ccc(CN2C(=O)CN=C2Nc2cc(C)ccc2C)cc1.Cl
InChIKey: VXCIKAFQWJECOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.4, ALogP 3.12, HBA 4, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): COC(=O)C1CCN(C(c2cccs2)c2sc3nc(C)nn3c2O)CC1
InChIKey: UBBZKNGJEICBJI-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 392.51, ALogP 2.84, HBA 9, HBD 1, PSA 79.96, QED 0.69
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1)NCC1CCCO1
InChIKey: IRZFSMRPTZEUFT-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 487.53, ALogP 3.18, HBA 6, HBD 1, PSA 82.33, QED 0.43
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc(N2CCCCC2)c2ccccc12
InChIKey: STLMMAHBLWWBND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.89, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): C[S+]([O-])c1ccccc1COC(=O)Nc1ccc(Cl)cc1
InChIKey: NKFDUVNXXBDRBW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.8, ALogP 3.83, HBA 3, HBD 1, PSA 61.39, QED 0.87
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2F)c2ccccc21)c1cccs1
InChIKey: RUXHGYQJZMEZSR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.54, ALogP 5.56, HBA 4, HBD 1, PSA 34.03, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1cccs1
InChIKey: AUELCNAPLMONQW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.25, ALogP 2.27, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2C12OCCCCO2
InChIKey: NGSFDODLTHORGB-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 219.24, ALogP 1.62, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: AWGTXDMBBBNABQ-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 443.46, ALogP 2.89, HBA 7, HBD 1, PSA 91.56, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NC(C)=O)cc2)c1C
InChIKey: BKXRISMBKWAGAR-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 343.38, ALogP 3.02, HBA 4, HBD 3, PSA 100.29, QED 0.73
Compound (SMILES): CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: JSUMINOYTNFNDX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.32, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@@H]3[C@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-FQZPYLGXSA-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 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)N1CCCC1
InChIKey: HFAHKHKXCYGZLJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 11550.24 nM (pChEMBL 4.940000057220459)
Descriptors: MW 355.42, ALogP 1.84, HBA 6, HBD 0, PSA 64.31, QED 0.72
Compound (SMILES): O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JPRJHJTVFVUJNP-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 420.9, ALogP 4.79, HBA 7, HBD 1, PSA 98.02, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(OC)c2)c(C)c1
InChIKey: RCWUTZDTRJIYDN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.41, ALogP 4.1, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CS(=O)(=O)O.NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
InChIKey: DYNZICQDCVYXFW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2cnc(N)nc2)cc1
InChIKey: XERCPALCSWKPBQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.32, ALogP 1.06, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): CCn1c(S)nnc1CC(=O)Nc1ccccc1
InChIKey: VXNPZZBIIOIOQV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.34, ALogP 1.77, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)s1
InChIKey: ZIRGTLOGWXFRMJ-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 414.31, ALogP 3.19, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): CCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: QOUQBJQQJXDIRI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 2.69, HBA 5, HBD 2, PSA 63.17, QED 0.73
Compound (SMILES): CC(C)CCN1CCN(C2CSCCSC2)CC1CCO
InChIKey: LOWDEBFAORCSAH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.58, ALogP 2.25, HBA 5, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: JEQXBHICYNONBD-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-TAGACATTGCCATTCTCGATAGG (m6A) TCCGGTCAAACCTAGAC GAATTCCA-3' as substrate measured after 2 hrs in presence of 2-OG by PAGE based restriction enzyme digestion assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 367.62, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1
InChIKey: PQXSLCDGLIVAHW-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 307.42, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CC(C)COC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC(C)C)C1c1cccnc1
InChIKey: LMKUOKKDOOIZLE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 405.49, ALogP 2.52, HBA 7, HBD 1, PSA 102.79, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)CCSc1nc(C)cs1
InChIKey: XUYPBPVXFIWXIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.43, ALogP 3.58, HBA 5, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(OC)nc3ccccc23)cc1
InChIKey: KEWDXGXPABLHCL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.36, ALogP 3.89, HBA 4, HBD 1, PSA 60.45, QED 0.77