lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1cccc(C2NC(=O)c3ccccc3O2)c1
InChIKey: AOKKBPJKJYPAOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.31, ALogP 3.07, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1.Cl
InChIKey: XIRDYQZIZJYDSU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.33, ALogP 2.28, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Cc1ccc(C(C)NC(=O)C2CCCC2)c(C)c1
InChIKey: OMIRGCIRVHGDRY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 245.37, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1)NCc1ccc(F)cc1
InChIKey: KWSNLJMWRCWOCX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.49, ALogP 3.03, HBA 4, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1O
InChIKey: DSEXYNPNHNCFIC-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 410.47, ALogP 2.03, HBA 7, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: WOHOPYMSIBACDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCc2ccccc2C1
InChIKey: KWTPGCSHKDEJDY-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 435.57, ALogP 3.08, HBA 5, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1cc2ccccc2cc1O
InChIKey: ZRZFBFHHKHEBAE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 387.37, ALogP 2.08, HBA 6, HBD 3, PSA 138.64, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIKey: FRRDRCRUTIDOQB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.64, ALogP 5.04, HBA 6, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: BPIGKQWKPZLRNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.76, ALogP 3.53, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: UCMJUAWKBZFGAS-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 307.31, ALogP 1.61, HBA 5, HBD 1, PSA 101.78, QED 0.51
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1OCC(N)=O
InChIKey: NJCDTZJVPOWPDJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.25, ALogP 2.36, HBA 5, HBD 2, PSA 111.38, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: FZJSPCGJXFQMBH-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 347.39, ALogP 1.5, HBA 5, HBD 1, PSA 91.75, QED 0.66
Compound (SMILES): COc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1
InChIKey: SURFBHJSULCRFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.4, ALogP 3.73, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1
InChIKey: UACKYABEMYKEJV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.4, ALogP 2.4, HBA 5, HBD 0, PSA 72.39, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIKey: HCSZKWSWCNRAPP-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 269.76, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIKey: NPPRJZKEWVOECQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.37, ALogP 1.35, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cn(C)c3ccccc23)sc2c1CCC2
InChIKey: MOPWGVGTACZIBN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 428.58, ALogP 5.02, HBA 6, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F
InChIKey: QOVNMUHVDCGDOR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 4.16, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1ccc(C(CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WVSNBQMWNXFFPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 1.48, HBA 9, HBD 2, PSA 112.94, QED 0.67
Compound (SMILES): Nc1c(N2CCOCC2)cc(Cl)c2nonc12
InChIKey: JRWLTKVLNIYLIT-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.68, ALogP 1.29, HBA 6, HBD 1, PSA 77.41, QED 0.77
Compound (SMILES): CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: DOBAFPCUPZRPOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.43, ALogP 3.92, HBA 5, HBD 1, PSA 71.89, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: AUEIHIBILHFHBH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.4, ALogP 2.91, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CCCCNC(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: QGCHFCDFTIVWPB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.48, ALogP 1.76, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): CCOCCCNC(=O)CN1C2CCC1CC(O)(c1ccc(OC)cc1)C2
InChIKey: DIAVWUQFNLVZPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.5, ALogP 2.05, HBA 5, HBD 2, PSA 71.03, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIKey: QAEPRMCWMSPOGH-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 361.38, ALogP 2.74, HBA 6, HBD 2, PSA 102.73, QED 0.48
Compound (SMILES): CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC(N)=O.Cl
InChIKey: OLHQQOQPOFBOFD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.89, ALogP 3.42, HBA 4, HBD 3, PSA 89.37, QED 0.45
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YHYMUOGIYGBPRQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.75, ALogP 3.23, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1
InChIKey: ZNMOLDJXNUWRQY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.34, ALogP 0.97, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Br
InChIKey: KFHROFOPUCONNI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 322.59, ALogP 4.12, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COC(=O)c1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O
InChIKey: NQWPVDNYXWMQGJ-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 344.37, ALogP 4.86, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)C(C)(C)c2ccccc21
InChIKey: ZZNAEKUGXVDZFY-MOSHPQCFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.47, ALogP 2.76, HBA 8, HBD 0, PSA 90.21, QED 0.45
Compound (SMILES): Cn1c(C(=O)NCc2ccco2)cc2c(O)nc3ccccc3c21
InChIKey: OQVSVPSMGQBUMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 31440 nM (pChEMBL 4.5)
Descriptors: MW 321.34, ALogP 2.96, HBA 5, HBD 2, PSA 80.29, QED 0.61
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12
InChIKey: NTLRBRADFHKEGP-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 461.61, ALogP 3.45, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1
InChIKey: BEUCCNADAUFBEI-KRWDZBQOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.45, ALogP 2.43, HBA 6, HBD 1, PSA 101.32, QED 0.62
Compound (SMILES): CCOC(=O)CCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: FJCFORPMDZJQJY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.37, ALogP 2.45, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC
InChIKey: ILHQSUBIVVNIQK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.39, ALogP 3.11, HBA 6, HBD 1, PSA 83.09, QED 0.64
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12
InChIKey: RNFJEQIACXIKBK-LFIBNONCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.44, ALogP 2.22, HBA 6, HBD 2, PSA 109.29, QED 0.32
Compound (SMILES): CCCCNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1
InChIKey: NZRPZQXLWXPZTE-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 366.47, ALogP 3.34, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): O=CNCCCc1nc2ccccc2n1Cc1ccccc1
InChIKey: QOJLCZXRFJFOBW-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 293.37, ALogP 2.76, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(C)c2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: NPTIRTKTUKFTHJ-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 464.47, ALogP 2.19, HBA 7, HBD 4, PSA 142.03, QED 0.29
Compound (SMILES): S=C(Nc1cccnc1)Nc1cccc2cnccc12
InChIKey: QCQWNVYGTJDGSY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.36, ALogP 3.44, HBA 3, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: LKHSMNWOLMGLME-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 331.76, ALogP 2.37, HBA 3, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(C)s1)CC2
InChIKey: BCUGTGMYTMRNGO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.43, ALogP 3.63, HBA 4, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1ccc(OCC(=O)NC2CCCc3ccccc32)c(C)c1
InChIKey: CWLINTWAQYPVBU-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 309.41, ALogP 3.88, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Br.CCCCCCC1CC(C)(C(=O)CNc2nncs2)OC1=O
InChIKey: TYIDDGRIJUMSPE-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 325.43, ALogP 2.81, HBA 7, HBD 1, PSA 81.18, QED 0.56
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC
InChIKey: WQDQHHINFFPIKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.69, ALogP 3.4, HBA 7, HBD 1, PSA 111.24, QED 0.41
Compound (SMILES): NC(=O)COc1ccccc1C1=NO[C@@](CC(=O)O)(C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIKey: ZFONGKRAOKONCZ-QFIPXVFZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.42, ALogP 1.3, HBA 8, HBD 3, PSA 158.77, QED 0.54
Compound (SMILES): COc1cccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c1
InChIKey: WHKNKJABNGBMGT-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 371.35, ALogP 2.72, HBA 9, HBD 1, PSA 115.79, QED 0.53
Compound (SMILES): CC12CCCCN1CCCc1c2[nH]c2ccccc12.Cl
InChIKey: QWXMMACHGLHWNI-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 254.38, ALogP 3.82, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): COc1ccc(-c2nnnn2C)cc1S(=O)(=O)NCc1ccccc1
InChIKey: SWWFVRRRXMIPEH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.41, ALogP 1.36, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(Cl)cc1Cl
InChIKey: ZHYXENXQQXHTBF-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 502.37, ALogP 3.74, HBA 7, HBD 1, PSA 108, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BLQONRUDPRMAHL-MGLAESSXSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.6, ALogP 4.58, HBA 5, HBD 2, PSA 93.73, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(O)nc1
InChIKey: QATNBGMYNUMTAS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.34, ALogP 3.16, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(NN/C=C1\C(=O)N(Cc2ccccc2)C(=O)c2ccccc21)c1cccnc1
InChIKey: ISFBUHKLGKVGDR-ZHZULCJRSA-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 398.42, ALogP 2.54, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1
InChIKey: RVEQKNWVNPAICL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.48, ALogP 2.03, HBA 4, HBD 1, PSA 60.85, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)NCc2ccc(F)cc2)c1
InChIKey: ADAAUQXIHWBUMZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.3, ALogP 3.16, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: YCWAMAPBTSZOPK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 3.02, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(c2ccccc2F)CC1
InChIKey: SLWSEHAQNPRDLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)C1c1cccnc1
InChIKey: FFWJRTODHUJXEL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.58, ALogP 5.65, HBA 6, HBD 1, PSA 82.85, QED 0.45
Compound (SMILES): CCOCCCNCC(=O)NCC1CCCCC1.O=C(O)C(=O)O
InChIKey: AEFXMRPYDVEVHA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.39, ALogP 1.7, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): Cc1nc(N)nc(O)c1CC(=O)OCCCl
InChIKey: DXLAZTAUYKUUGN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.67, ALogP 0.4, HBA 6, HBD 2, PSA 98.33, QED 0.59
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1
InChIKey: KFERLRBBOBFRAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.44, ALogP 4.05, HBA 3, HBD 2, PSA 56.94, QED 0.58
Compound (SMILES): CC1=NN(C(=O)COc2ccccc2)C(O)(c2ccccc2)C1
InChIKey: CRRYMHCMTNQKEB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 2.52, HBA 4, HBD 1, PSA 62.13, QED 0.94
Compound (SMILES): COC(=O)c1ccc(NC2CC(=O)N(c3ccccc3C)C2=O)cc1
InChIKey: ZTCNLAPDWMLEKF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.36, ALogP 2.53, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): Cc1oc2ccc(O)cc2c1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LSJQEBFYNGYQLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.27, ALogP 3.59, HBA 5, HBD 1, PSA 93.58, QED 0.45
Compound (SMILES): Cc1c2c(nc3c(C(=O)NC4CC4)cnn13)CCCC2
InChIKey: NZCMKJKSUVBZTN-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 270.34, ALogP 1.81, HBA 4, HBD 1, PSA 59.29, QED 0.91
Compound (SMILES): CCN(CC)c1ccc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)OCCOC(C)C)cc1
InChIKey: LPVANEMEYNXVGO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.58, ALogP 5.31, HBA 6, HBD 1, PSA 71.36, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(OC(C)=O)cc2C(=O)O)cc1
InChIKey: FYMMHTUAJHREIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.34, ALogP 2.5, HBA 5, HBD 2, PSA 101.93, QED 0.62
Compound (SMILES): COc1ccc(C(CCO)NC(=O)c2cccs2)cc1OC
InChIKey: VDRJOTHSDNSSKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.4, ALogP 2.62, HBA 5, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)n2c([N+](=O)[O-])cnc2C)c(C)c1C
InChIKey: HETLFMKJQOAOPT-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 325.35, ALogP 1.96, HBA 7, HBD 0, PSA 104.33, QED 0.63
Compound (SMILES): CCC(Sc1nc(C)cc(O)n1)C(=O)Nc1nc2c(s1)CCCC2
InChIKey: JTDWUZNQNOVCKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.5, ALogP 3.34, HBA 7, HBD 2, PSA 88, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)c1
InChIKey: NIPZTHWSGKAQER-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.29, ALogP 3.16, HBA 7, HBD 1, PSA 160.96, QED 0.39
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JEDTXUYWBFTRGV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71417 nM (pChEMBL 4.145999908447266)
Descriptors: MW 387.37, ALogP 3.01, HBA 5, HBD 0, PSA 62.22, QED 0.68
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIKey: WQKGASWMQZVXEH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 3.52, HBA 6, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): Cc1ccc(NC2=NCC(=O)N2C2CCCC2)cc1.Cl
InChIKey: DQNWJTXHMVRBCR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 257.34, ALogP 2.55, HBA 3, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JEDTXUYWBFTRGV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71417 nM (pChEMBL 4.145999908447266)
Descriptors: MW 387.37, ALogP 3.01, HBA 5, HBD 0, PSA 62.22, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: FKWZDKIRRVEHMG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.73, ALogP 9.52, HBA 3, HBD 1, PSA 51.46, QED 0.16
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-MDZDMXLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CCCCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: MBFCSZHWXHFCGE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.5, ALogP 6.04, HBA 4, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)n1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: ALURQDLDAQYDME-KTKRTIGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 505.7, ALogP 8.94, HBA 4, HBD 1, PSA 68.53, QED 0.14
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cccc12
InChIKey: YCQSFWKWOPQDGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.54, ALogP 4.71, HBA 6, HBD 1, PSA 88.84, QED 0.38
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)n3c4ccccc4c4ccc(OCC(=O)O)cc43)cc2)cc1
InChIKey: RKRSTYBMLMQCOQ-QVIHXGFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.59, ALogP 5.98, HBA 8, HBD 1, PSA 113.56, QED 0.25
Compound (SMILES): N#Cc1ccccc1-c1ccc(Cn2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RPUBEQJPWNAZHS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 432.48, ALogP 5.84, HBA 4, HBD 1, PSA 75.25, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(Cc3cccc(C4(C(F)(F)F)N=N4)c3)c2c1
InChIKey: SDBMDFMLMZZFKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 439.39, ALogP 5.49, HBA 5, HBD 1, PSA 76.18, QED 0.43
Compound (SMILES): CCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LYSKVYSDVYJIDE-VYIQYICTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.99, ALogP 6.71, HBA 4, HBD 1, PSA 68.12, QED 0.21
Compound (SMILES): CCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QTROUJIBFDFRNX-COOPMVRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.01, ALogP 7.1, HBA 4, HBD 1, PSA 68.12, QED 0.19
Compound (SMILES): CCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FPLMGZMGZIEFFE-GNVQSUKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 474.04, ALogP 7.49, HBA 4, HBD 1, PSA 68.12, QED 0.17
Compound (SMILES): CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CMIKLUHYLOUCAS-BXVZCJGGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.07, ALogP 7.88, HBA 4, HBD 1, PSA 68.12, QED 0.15
Compound (SMILES): CCCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CFNDLQPDRGJWGW-QVTSOHHYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells assessed as increase in amyloid beta38 production by LPECL assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.1, ALogP 8.27, HBA 4, HBD 1, PSA 68.12, QED 0.13