lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: CAVQCWOAPXMFIX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 384.5, ALogP 3.38, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): COc1ccc(-n2nnc(-c3nsc(NC(=O)c4cccs4)n3)c2C)cc1OC
InChIKey: CCPMNYVXQPISQB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.5, ALogP 3.43, HBA 10, HBD 1, PSA 104.05, QED 0.5
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)n1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: FZIAHUHNQMNPJQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.35, ALogP 1.35, HBA 5, HBD 2, PSA 101.03, QED 0.68
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: PTGCCLZAJWWHRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.53, ALogP 2.96, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c2cccnc12
InChIKey: IKYNGDYLJPXXJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.41, ALogP 3.25, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc(C)c1C
InChIKey: JMHSNITUKIQCAQ-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 334.47, ALogP 4.57, HBA 4, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(F)cc1Sc1cc(Cl)ccc1Cl.Cl
InChIKey: KRHLYFSVUSQLRN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.26, ALogP 5.35, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N
InChIKey: ZVMCDLDXPJVTLE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.46, ALogP 1.26, HBA 8, HBD 2, PSA 114.37, QED 0.36
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]cc1[N+](=O)[O-]
InChIKey: YNZXTIUZNCDXHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.2, ALogP 2.47, HBA 5, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): COc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1
InChIKey: QWKVQVYOJYHALP-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 402.48, ALogP 4.76, HBA 7, HBD 0, PSA 76.87, QED 0.41
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: LFYXALLUODLTQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.69, ALogP 3.2, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccco1
InChIKey: VXGDVBLSZVOUJJ-VOTSOKGWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.38, ALogP 3.25, HBA 5, HBD 1, PSA 85.38, QED 0.35
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YNDMIHODAMPJMP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.77, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1
InChIKey: AQXAIQHRLUPYLV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 298.39, ALogP 3.75, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)NCc1ccco1
InChIKey: WPQUFYYKIYIMDY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.44, ALogP 3.28, HBA 7, HBD 2, PSA 80.05, QED 0.64
Compound (SMILES): CCNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1
InChIKey: UCSRJZIUFDCRBV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.36, ALogP 3.18, HBA 8, HBD 2, PSA 92.27, QED 0.63
Compound (SMILES): CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3
InChIKey: JCYACCBTORWINZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.32, ALogP 4.01, HBA 4, HBD 0, PSA 60.05, QED 0.73
Compound (SMILES): O=CN1CCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIKey: ZQLGSNQYKBUJKK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.45, ALogP 1.59, HBA 7, HBD 1, PSA 114.25, QED 0.42
Compound (SMILES): CCN(CC)CCCNCC(=O)Nc1cc(C)on1.O=C(O)C(=O)O
InChIKey: DFQSNDAAKKIWLB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 268.36, ALogP 1.24, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)C(C)Sc2nnc(-c3ccco3)n2-c2ccccc2)c(C)c1
InChIKey: HTICYNVFUGXKBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 432.55, ALogP 5.57, HBA 6, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIKey: GEISVKREEAULSR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.41, ALogP 3.03, HBA 8, HBD 1, PSA 146.09, QED 0.59
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccccc2NC(=O)CC)C1=O
InChIKey: GIZIIYGNAOUQQJ-FOWTUZBSSA-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 370.41, ALogP 2.38, HBA 5, HBD 3, PSA 107.61, QED 0.39
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1C1CC=CCC1
InChIKey: KIEGMLPYAJDKNE-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 267.33, ALogP 2.79, HBA 4, HBD 2, PSA 85.06, QED 0.6
Compound (SMILES): COc1ccc(-n2nc3ccc(NC(=O)c4c(OC)cccc4OC)cc3n2)cc1
InChIKey: WQPBDAJMUNQEPT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.43, ALogP 3.7, HBA 7, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1
InChIKey: PEHBMQXHLNHQSO-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 355.44, ALogP 2.4, HBA 4, HBD 1, PSA 63.57, QED 0.87
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O
InChIKey: ZFDFKBFEUFYUDB-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 365.43, ALogP 3.48, HBA 5, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
InChIKey: DSEGXNNENRPZAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 237.31, ALogP 2.93, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CN(C)CCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N
InChIKey: CFILHMCYGQQGHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.84, ALogP 4.01, HBA 7, HBD 1, PSA 87.46, QED 0.63
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C)cc2)c1C#N
InChIKey: GIMRNMHYLRTZFZ-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.41, ALogP 4.13, HBA 5, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): CCc1nc(Nc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1.Cl
InChIKey: CUGVCOLFKRBCKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 4.41, HBA 6, HBD 1, PSA 69.41, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1
InChIKey: QKCZUNBKSLMPIY-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 440.52, ALogP 3.33, HBA 5, HBD 2, PSA 93.73, QED 0.41
Compound (SMILES): CCn1c(O)c(N=NC(=O)CNc2ccc(C)cc2)c2ccccc21
InChIKey: DUCNWMVCWLTMFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 4.4, HBA 5, HBD 2, PSA 78.98, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NCc3cc(OC)c(OC)cc3OC)sc3c2CCCC3)cc1
InChIKey: KOUZDOUNLLOIKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.63, ALogP 5.92, HBA 7, HBD 2, PSA 78.05, QED 0.36
Compound (SMILES): Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2C)cc1
InChIKey: OEYDJZHNQNTOCC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.47, ALogP 5.6, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1cccc2ncccc12)c1ccco1
InChIKey: JAULVJVZJZFEGZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.34, ALogP 2.95, HBA 4, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1
InChIKey: BRGAPCZLCVQROC-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 10598 nM (pChEMBL 4.96999979019165)
Descriptors: MW 421.43, ALogP 2.39, HBA 5, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): O=C(C[N+]1(CC#Cc2ccccc2)CCOCC1)c1ccc(Cl)cc1.[Br-]
InChIKey: NQNXPZZEPJZRQV-UHFFFAOYSA-M
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.86, ALogP 3.42, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(OC)cc2O)cc1
InChIKey: YJWGXBKPNKHCBV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 4.46, HBA 6, HBD 2, PSA 93.67, QED 0.59
Compound (SMILES): O=[N+]([O-])c1nn(-c2cccc(Cl)c2)[n+]([O-])c1NCc1cccnc1
InChIKey: NOOHPEOGXXTCSV-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 346.73, ALogP 2.07, HBA 7, HBD 1, PSA 112.82, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1ncnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c12
InChIKey: IHJRMQXHNMDZCU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.02, ALogP 4.83, HBA 7, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3cccs3)no2)c1
InChIKey: KNDWWUFSFAEPFH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.33, ALogP 3.48, HBA 6, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-]
InChIKey: DWQFSMOKLVHFNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 514.86, ALogP 4.82, HBA 3, HBD 2, PSA 71.31, QED 0.33
Compound (SMILES): Cc1ccccc1CSCc1nc(N)nc(Nc2ccccc2C)n1
InChIKey: LBWKDOYGRSDFCJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.48, ALogP 4.25, HBA 6, HBD 2, PSA 76.72, QED 0.69
Compound (SMILES): COC(S)=Nc1cccc(C(F)(F)F)c1
InChIKey: XDHFCEASWLXGMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.23, ALogP 3.27, HBA 2, HBD 1, PSA 21.59, QED 0.45
Compound (SMILES): Cc1ccc2ncccc2c1NC(=S)NC(=O)c1ccccc1
InChIKey: QYYRMJQYFOYCRF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.41, ALogP 3.67, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIKey: PSSINRKVBATWGB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.27, ALogP 4.67, HBA 4, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)CC(c1ccccc1)c1ccccc1
InChIKey: HSARLDICECHILT-KQKAFOQPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 676.82, ALogP 7.02, HBA 5, HBD 2, PSA 114.09, QED 0.16
Compound (SMILES): CCCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIKey: BDEAVOSAIFACJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.4, ALogP 3.48, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: GKYCIQYGTIUXRJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.13, ALogP 2.91, HBA 3, HBD 0, PSA 34.89, QED 0.84
Compound (SMILES): CCOc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: BWAXYFPYNGSSKF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.29, ALogP 3.4, HBA 3, HBD 0, PSA 26.53, QED 0.7
Compound (SMILES): CCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: PLGWJKQSGBMILH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.9, HBA 3, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cc(Cl)ccc3Cl)o2)cc1
InChIKey: HZLPGPQBBZSNRD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.19, ALogP 4.3, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)cc2c1
InChIKey: YAUUWUOLCPYPFJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 440.59, ALogP 3.82, HBA 5, HBD 2, PSA 77.93, QED 0.68
Compound (SMILES): CC(Oc1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: DJUPBMMFTVNSHA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.22, ALogP 4.71, HBA 4, HBD 2, PSA 87.04, QED 0.63
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIKey: SBYRWVNUDAYZTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.45, ALogP 5.26, HBA 4, HBD 2, PSA 65.42, QED 0.35
Compound (SMILES): O=C1N=C(Nc2ccc(O)cc2)S/C1=C/c1ccco1
InChIKey: IGVMDCWSCRTXMR-XYOKQWHBSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.31, ALogP 3.07, HBA 5, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): N#Cc1ccccc1COC(=O)c1ccc2c(c1)OCCO2
InChIKey: SGGXPKPUHOJBHF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 295.29, ALogP 2.69, HBA 5, HBD 0, PSA 68.55, QED 0.81
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1
InChIKey: UOXNWBNMDXGXIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.44, ALogP 2.59, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: APAJGWMMTSSXSI-DEDYPNTBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.49, ALogP 4.33, HBA 5, HBD 2, PSA 108.65, QED 0.47
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OAAHARLLYDNKDE-ITNKIYFISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 720.19, ALogP 7.02, HBA 6, HBD 0, PSA 81.08, QED 0.18
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1
InChIKey: YJKYBTFZLHGPCG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.49, ALogP 4.44, HBA 3, HBD 2, PSA 79.03, QED 0.52
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc(NC(=O)NC3CCCCC3)ccc21
InChIKey: MHVGCFFEGKTRQN-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 383.54, ALogP 4.06, HBA 4, HBD 2, PSA 62.19, QED 0.82
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCc1ccccn1
InChIKey: PYJOKWZMKSSYPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 2.55, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): O=C(NCc1ccccn1)C(=O)Nc1ccccc1
InChIKey: GZHHMLDBKFNDCJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.28, ALogP 1.34, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): CNC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CCC2
InChIKey: QHGWWVDVBHOVAS-MDZDMXLPSA-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 360.87, ALogP 3.9, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: PDLFFSPSJQEADI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(-c2ccccc2)c1=O
InChIKey: LEHGGGIXTNRUOV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.37, ALogP 0.89, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): CC(/C=C/C=C(C)/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O
InChIKey: ZVKOASAVGLETCT-UOGKPENDSA-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 380.48, ALogP 5.72, HBA 2, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): Cc1ccc(Nc2ccccc2N)cc1
InChIKey: UUFIHEBXYDLWTO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 198.27, ALogP 3.32, HBA 2, HBD 2, PSA 38.05, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: IXQWEAZCFAQEKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.26, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1
InChIKey: ROOVDAYXMPDBMS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.49, ALogP 3.6, HBA 7, HBD 1, PSA 80.66, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4cccnc4)c4ccccc4c3=O)CC2)c1C
InChIKey: BEBAPARJAPRCSV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.57, ALogP 3.35, HBA 6, HBD 0, PSA 71.33, QED 0.45
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: LFFUAVGGGZEOQK-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 486.65, ALogP 3.95, HBA 7, HBD 0, PSA 59.19, QED 0.37
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21
InChIKey: CGJBTXKHANZNPI-IBBBCHJRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.34, ALogP 2.49, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIKey: FNHFVNFSRSNYKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.01, ALogP 2.84, HBA 6, HBD 0, PSA 96.46, QED 0.54
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIKey: WJFSEWBIMWATLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.42, ALogP 3.44, HBA 6, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1
InChIKey: FAWHFVHQHDNGSK-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 358.42, ALogP 5.03, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): COc1ccc2nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc(C)c2c1
InChIKey: WPETYAZUCHPYIM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of PRC2 EZH2 sub unit (unknown origin) assessed as inhibition of SAM-mediated methyl transfer process preincubated for 15 mins followed by addition of H3K27me and [3H]SAM as substrate measured after 90 mins by radioactive methylation assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.52, ALogP 3.45, HBA 12, HBD 2, PSA 136.65, QED 0.34
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: YQFMOQZODCMSKW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.58, ALogP 4.47, HBA 7, HBD 1, PSA 77.21, QED 0.36
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccc(C(C)(C)C)cc1
InChIKey: GMPDXNQBNHEWPC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.56, ALogP 5.58, HBA 6, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)cc1
InChIKey: WSICHHDTDUVVMO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.84, ALogP 3.83, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1CCc1ccccc1
InChIKey: GGYZGSNSYVBSRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.43, ALogP 2.34, HBA 6, HBD 1, PSA 89.76, QED 0.59
Compound (SMILES): Brc1ccc2ncnc(NCc3ccco3)c2c1
InChIKey: ZFEFHGVJONPFRV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 304.15, ALogP 3.6, HBA 4, HBD 1, PSA 50.95, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: UDXOJCCKAQHURE-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 300.38, ALogP 3.21, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: WYAZIQJWTHGDFT-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6734 nM (pChEMBL 5.170000076293945)
Descriptors: MW 263.25, ALogP 0.9, HBA 4, HBD 1, PSA 76.07, QED 0.86
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1
InChIKey: JKZNFLPDNPKIKU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.45, ALogP 5.36, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=C2\SC(=O)N(C(C)C)C2=O)o1
InChIKey: CCIPNZUEBQZXPS-XFXZXTDPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.4, ALogP 3.57, HBA 5, HBD 0, PSA 53.76, QED 0.78