lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Br)cc1
InChIKey: YZSQKACOUOYKMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.27, ALogP 3.98, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FLAZVYZGHZLPQP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.41, ALogP 0.48, HBA 10, HBD 1, PSA 116.95, QED 0.64
Compound (SMILES): CC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1
InChIKey: GGYFEEOWKYBYKJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.64, ALogP 5.12, HBA 5, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1
InChIKey: QGTASYZOEAUSKE-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.59, ALogP 4.88, HBA 5, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCCSCc2ccccc2)cc1OC
InChIKey: MSHGPYFVTZYVFL-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.44, ALogP 3.37, HBA 4, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2F)n2ncnc2n1
InChIKey: UWOMJHXMIQCOLR-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 261.24, ALogP 2.45, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
InChIKey: MAMANNFYDVVKIW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 409.81, ALogP 5.25, HBA 5, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: RSDVSPKERNDFKT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.39, ALogP 3.63, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): COc1nc(OC)nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
InChIKey: IMYIETUJQGZVGC-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 323.22, ALogP 1.5, HBA 10, HBD 0, PSA 152.64, QED 0.56
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: IHPOLFVNLXYYMN-VRENQZFPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 520.57, ALogP 2.08, HBA 10, HBD 1, PSA 155.62, QED 0.46
Compound (SMILES): COc1ccc(Sc2ncnc3onc(C)c23)cc1
InChIKey: CSRIUAUDBDRSKC-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 273.32, ALogP 3.09, HBA 6, HBD 0, PSA 61.04, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2sc(Nc3ccc(F)c(Cl)c3)nc2N)no1
InChIKey: KINOPULJRXTHEP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.79, ALogP 3.81, HBA 7, HBD 3, PSA 106.07, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NCCc1ccc(O)cc1
InChIKey: BJIWHFMWJHNPMZ-AQTBWJFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.98, ALogP 4, HBA 5, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Clc1ccc(-c2cc(COc3ccc4ccccc4c3)no2)cc1
InChIKey: UVOWRRDMLKVBHM-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 335.79, ALogP 5.73, HBA 3, HBD 0, PSA 35.26, QED 0.48
Compound (SMILES): CC1(C)C(=O)C2(C(=O)NCc3ccccc3)CCC1C2
InChIKey: NKYCVZIEUAUIAC-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 271.36, ALogP 2.7, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1noc2c1CCCCC2
InChIKey: IOJVAUUKBDNSON-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 304.78, ALogP 3.53, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCCc1cc(-c2nnc(S)n2CC)c2ccccc2n1
InChIKey: NPCZHRKMVUPFNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.42, ALogP 3.75, HBA 5, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): Cc1ccc(Cn2cccc(NC(=O)NCc3ccccc3)c2=O)cc1
InChIKey: PLDTZERDBKVUMC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.42, ALogP 3.53, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): Nc1c(-c2ccccc2)cnc2c(-c3ccccc3)cnn12
InChIKey: BCEDTUZUUXMOKL-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 286.34, ALogP 3.65, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: JPMQYIZGIQYGGF-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 328.37, ALogP 1.46, HBA 6, HBD 0, PSA 67.79, QED 0.85
Compound (SMILES): COc1ccc(C2=CC(=O)OC3(CCCC3)O2)cc1
InChIKey: AURFQIWFVGKEKU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 2.88, HBA 4, HBD 0, PSA 44.76, QED 0.77
Compound (SMILES): COC(CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)OC
InChIKey: OSXRCPIOIUBQQX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.45, ALogP 2.25, HBA 6, HBD 0, PSA 86.05, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccccc3C)c3ccccc3n2)o1
InChIKey: BFGPCAVBXXNSKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=c1c2ccccc2oc2nc(-c3ccco3)n(Cc3ccccc3)c(=O)c12
InChIKey: PGGOZONNTABRSB-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 370.36, ALogP 3.81, HBA 6, HBD 0, PSA 78.24, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NC3CC3)nc(=O)n1CC2
InChIKey: ZKNLYCRPENVYGC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.36, ALogP 2.06, HBA 6, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCc1ccccc1
InChIKey: VZVLSFVZBJAHAH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.76, ALogP 3.92, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cccs2)c1
InChIKey: DWLDQGOJXWJQSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.29, ALogP 3.26, HBA 3, HBD 2, PSA 64.92, QED 0.85
Compound (SMILES): O=c1c(-c2ccnn2-c2cccc(Cl)c2)cnc2n1CCS2
InChIKey: JPFQNLQRZOXECE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.8, ALogP 2.86, HBA 6, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): CCCNc1ncnc2sc(C)c(C)c12
InChIKey: MOSYXCNPGIBHMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.33, ALogP 3.13, HBA 4, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): CCOC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(O)c2c1C
InChIKey: HFXOLJQXMPHCLO-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.51, ALogP 4.22, HBA 8, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(Cl)cc3)nc(O)c2cc1OC
InChIKey: QLADIYYPOGXCOF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.77, ALogP 3.26, HBA 6, HBD 2, PSA 93.57, QED 0.74
Compound (SMILES): Cl.O=C1CN=C(Nc2ccccc2)N1Cc1cccs1
InChIKey: FMEXWHVAKSSRFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.35, ALogP 2.56, HBA 4, HBD 1, PSA 44.7, QED 0.93
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)N4CCc5ccccc54)nc3)[nH]c2cc1C
InChIKey: AMMBOSFTOCPKII-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 414.53, ALogP 4.92, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CC1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1
InChIKey: ICAJRBVZZPDEHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.4, ALogP 3.94, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1
InChIKey: HXJAJZNSUIHNAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.36, ALogP 1.78, HBA 4, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccccc1
InChIKey: WXGFHSBCIGVEFZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.77, ALogP 3.04, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: VXNFFSKGUCCDQY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.52, ALogP 3.36, HBA 6, HBD 3, PSA 127.07, QED 0.43
Compound (SMILES): Cc1cccc(N=C(S)N(CCN(C)C)Cc2cc3cccc(C)c3nc2O)c1
InChIKey: TYVAQNSYKMAOLI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.57, ALogP 4.54, HBA 4, HBD 2, PSA 51.96, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCC3(CC2)OCCO3)c(C)n1CC
InChIKey: IKLPRVWPPVURKJ-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 364.44, ALogP 2.28, HBA 6, HBD 0, PSA 70, QED 0.77
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccccc2OC)nc(=O)c(CC)c1O
InChIKey: IWOQMZNYEZABMG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.45, ALogP 2.44, HBA 7, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): COC(=O)CNc1nc(C2CC2)nc2c1nnn2Cc1ccccc1Cl
InChIKey: KVGOOJPGVRLSPG-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 372.82, ALogP 2.39, HBA 8, HBD 1, PSA 94.82, QED 0.66
Compound (SMILES): O=C(O)CSc1c2c(nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc13)CCC2
InChIKey: NDTGECRBHJCCRC-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  56199 nM (pChEMBL 4.25)
Descriptors: MW 446.45, ALogP 5.17, HBA 4, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): CCCNc1nc(Nc2ccc(C)cc2)nc(N2CCCC2)n1
InChIKey: WQACISGTMYRSJV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.42, ALogP 3.35, HBA 6, HBD 2, PSA 65.97, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cc2ccccc2o1
InChIKey: GTLIPJMKQPAEGM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.5, ALogP 4.87, HBA 5, HBD 3, PSA 83.37, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: QUNJDUKCZGAQAJ-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 444.5, ALogP 4.24, HBA 5, HBD 1, PSA 58.12, QED 0.26
Compound (SMILES): CCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)SC(C)C2
InChIKey: HUXHYLSUQLQVBN-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 375.52, ALogP 2.71, HBA 6, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(CSc1ccccc1C(=O)O)=NC(C)(C)C2
InChIKey: ACPLMNUIXAQIPP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.49, ALogP 4.32, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(N)=O)cc2)n1
InChIKey: NBSUUBFHMXQAOL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.4, ALogP 2.81, HBA 6, HBD 2, PSA 120.34, QED 0.62
Compound (SMILES): CCN(CC)CCSc1nc(O)c(-c2ccccc2)c(O)n1.Cl
InChIKey: JEXQKDKFIXVSOV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.43, ALogP 2.99, HBA 6, HBD 2, PSA 69.48, QED 0.6
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC3C(=O)NCCCN3CC(C)CC(C)C3)sc2n1
InChIKey: PNKOOWZWQWLUHD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.59, ALogP 1.91, HBA 8, HBD 1, PSA 82.84, QED 0.7
Compound (SMILES): O=C(CSCc1ccccc1Cl)Nc1ccc(C(=O)O)cc1
InChIKey: WVTRGYXWTBOEJC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 335.81, ALogP 3.91, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1C.Cl
InChIKey: STGUTMOCPLCQQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.4, ALogP 3.18, HBA 4, HBD 1, PSA 44.7, QED 0.95
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
InChIKey: CTOUPQYQBBHPSX-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 467.59, ALogP 3.09, HBA 5, HBD 0, PSA 78, QED 0.63
Compound (SMILES): COc1cc(CNCCc2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1C.Cl
InChIKey: DKQAGFHLIKBKDK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.41, ALogP 5.12, HBA 4, HBD 2, PSA 59.59, QED 0.39
Compound (SMILES): CC(C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O
InChIKey: VOTMRGAEXRLYEO-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.16, ALogP 2.11, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)o2)cc1
InChIKey: JHZGNGPWGYGPAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 512.01, ALogP 6.23, HBA 8, HBD 0, PSA 77.69, QED 0.27
Compound (SMILES): O=C(Nc1cccnc1)c1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: DKLQPJVTAQCXQU-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 372.45, ALogP 5.2, HBA 5, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c(=O)n1C
InChIKey: PLQTWKWFRXTNNA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 378.45, ALogP -0.1, HBA 7, HBD 0, PSA 84.62, QED 0.74
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCOCC3)c12
InChIKey: MOYCVQNAQRFXAY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 440.57, ALogP 4.19, HBA 7, HBD 1, PSA 63.93, QED 0.44
Compound (SMILES): COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)ccc1NC(=O)c1ccco1
InChIKey: KTWYOJUCDAEEEM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.63, ALogP 5.43, HBA 9, HBD 2, PSA 124.17, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: QHMQABKSYRPIMO-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.36, ALogP 2.33, HBA 5, HBD 0, PSA 76.04, QED 0.8
Compound (SMILES): Cc1cc2nc(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)[nH]c2cc1C
InChIKey: IGVASXQFZVWRKR-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 393.47, ALogP 4.79, HBA 6, HBD 1, PSA 89.64, QED 0.39
Compound (SMILES): Cc1csc2c(SCC(=O)NNC(=O)C(Cl)Cl)ncnc12
InChIKey: CFYMHXVQRBMNCC-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 365.27, ALogP 2.04, HBA 6, HBD 2, PSA 83.98, QED 0.37
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: JAJRLWYJKXCGAY-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 432.53, ALogP 3.91, HBA 9, HBD 0, PSA 78.49, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIKey: AZTHCEKPODRVKS-WQRHYEAKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.45, ALogP 4.38, HBA 6, HBD 1, PSA 85.51, QED 0.49
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)no2)c1
InChIKey: INXOYWWWWBQVSH-ROUUACIJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.48, ALogP 4.52, HBA 4, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)n1nnc2ccccc21
InChIKey: HHJAWIYTXXKCQC-VAWYXSNFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 846.26 nM (pChEMBL 6.070000171661377)
Descriptors: MW 263.3, ALogP 3.18, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1
InChIKey: FDKTWPDSEGJALZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.39, ALogP 1.82, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: JMKCYIJDDDRTQX-PTNGSMBKSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.5, ALogP 3.32, HBA 6, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): COc1cc(-c2cc3nc(C)c(C)c(O)n3n2)cc(OC)c1OC
InChIKey: HAYCMQDCGJJKLD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 2.74, HBA 7, HBD 1, PSA 78.11, QED 0.79
Compound (SMILES): Cc1c(NC(=O)Nc2cccs2)cccc1[N+](=O)[O-]
InChIKey: IVUUWVHQWCCFLU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.31, ALogP 3.61, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): Cl.O=C(O)CCN1CCOCC1
InChIKey: JLAHMPKUDAJSKA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 159.18, ALogP -0.21, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): O=C(OCc1ccc(-c2ccccc2)cc1)c1cccc(O)c1
InChIKey: YNFUVNBVMWWFOS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.35, ALogP 4.42, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCCCN(C)C(=O)C1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O
InChIKey: FHTUNDPYGIUERP-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 289.42, ALogP 2.55, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): Cc1ccc(Nc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1
InChIKey: VRNHQIJYPPBBKI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 390.45, ALogP 3.76, HBA 7, HBD 1, PSA 87.43, QED 0.52
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)NCCN4CCN(C)CC4)sc3c2c1
InChIKey: PATOGWMQFGARHC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.51, ALogP 2.44, HBA 6, HBD 2, PSA 68.7, QED 0.72
Compound (SMILES): C=C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: ZDNBHAWXBDXUSP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 26980 nM (pChEMBL 4.570000171661377)
Descriptors: MW 234.19, ALogP 2.99, HBA 1, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)ccc21
InChIKey: OMSDFTMUMHMVJH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.62, ALogP 4.9, HBA 5, HBD 1, PSA 79.37, QED 0.42
Compound (SMILES): O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NC(c1ccccn1)C(F)(F)F
InChIKey: VVNKYEKYYXQUDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.37, ALogP 3.14, HBA 7, HBD 1, PSA 99.37, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: USLWUSUZXWPRDO-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 366.46, ALogP 2.33, HBA 5, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: SRIDAMMTHJSLJR-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 361.42, ALogP 2.46, HBA 6, HBD 1, PSA 84.71, QED 0.63
Compound (SMILES): Cc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
InChIKey: ZVCFUWRNWNVOHP-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 347.33, ALogP 0.83, HBA 7, HBD 0, PSA 114.72, QED 0.6
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cccc3nsnc23)cc1OC
InChIKey: CDSMBCBPNQXEBB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 379.46, ALogP 2.23, HBA 7, HBD 1, PSA 90.41, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C)n2)c2ccccc12
InChIKey: NKPKZQWXQJYNKL-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 328.39, ALogP 3.35, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl
InChIKey: OEUZVUVHDYJVMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.79, ALogP 2.9, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)N(Cc1ccccc1)c1ccccn1
InChIKey: MISLIQSHAZNECS-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 373.41, ALogP 3.61, HBA 5, HBD 0, PSA 68.34, QED 0.52
Compound (SMILES): COC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccco1
InChIKey: WGECCMNUIHFWOS-RAXLEYEMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.3, ALogP 2.23, HBA 5, HBD 1, PSA 77.77, QED 0.68
Compound (SMILES): CSC(=NCc1ccc(F)cc1)NS(=O)(=O)c1cccs1
InChIKey: MKFLQWLYVAICIP-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 344.46, ALogP 3.08, HBA 5, HBD 1, PSA 58.53, QED 0.68
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Br)cc1
InChIKey: XIVNEFPVCFTATI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.22, ALogP 2.88, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n2ncnc2n1
InChIKey: FFIAWNIPLFYGLD-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 416.46, ALogP 0.71, HBA 9, HBD 0, PSA 102.16, QED 0.62
Compound (SMILES): COC(=O)N1CCCc2cc(C)ccc21
InChIKey: LDRFMYWKINHGEQ-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 205.26, ALogP 2.51, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccccc2)cc1N
InChIKey: NAWCBIHRHDNACI-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 251.31, ALogP 1.33, HBA 5, HBD 1, PSA 77.98, QED 0.89