lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl
InChIKey: YXXNFCGRSHFWBO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.31, ALogP 4.5, HBA 6, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccc(F)cc1
InChIKey: FABUWJDETXQROB-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 425.49, ALogP 3.34, HBA 7, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): COc1nc(Nc2cccc(C)c2)nc(N2CCCCC2)n1
InChIKey: CNQIVIZEBHUGMV-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 299.38, ALogP 2.92, HBA 6, HBD 1, PSA 63.17, QED 0.94
Compound (SMILES): CCCSc1nsc(N)n1
InChIKey: NPUZLPUABDSQRR-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 175.28, ALogP 1.62, HBA 5, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCOCC1
InChIKey: BGQRLZNCFLCUPZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.14, ALogP 2.33, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: GFHJPOCHGABNOS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 265.32, ALogP 2.9, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2SCc2cccc(C(F)(F)F)c2)cc1
InChIKey: YXNLKILMFJWHGA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 407.48, ALogP 6.62, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CC1CCc2nn(CC(=O)NCCN3CCCCC3C)cc2C1
InChIKey: NXDWOZOSVJJQCF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.47, ALogP 2, HBA 4, HBD 1, PSA 50.16, QED 0.9
Compound (SMILES): CC1CN(C(=S)SCC(=O)c2ccc(Cl)cc2)CC(C)O1
InChIKey: ZADGZKVBRMTULA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.9, ALogP 3.65, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: SPICRFWJLUCKJT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: JACFQTMRYXXVCX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.91, ALogP 4.22, HBA 4, HBD 2, PSA 61.38, QED 0.68
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)cs1
InChIKey: KEJYCNAYHHATKZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.46, ALogP 4.68, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): O=c1c(Cl)c(NCCO)cnn1-c1cccc(Cl)c1
InChIKey: ZGIUTBRFBQRNEN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.15, ALogP 1.94, HBA 5, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): CCSc1nc2sc3c(c2c2[n+]1CC(CBr)O2)CCCC3.[Br-]
InChIKey: ILBIKKHDKFYYNJ-UHFFFAOYSA-M
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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.36, ALogP 3.73, HBA 4, HBD 0, PSA 26, QED 0.35
Compound (SMILES): CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1
InChIKey: SLORYUOBEXZZJA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.41, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIKey: LESCIQXAQACJGP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.53, ALogP 3.5, HBA 7, HBD 0, PSA 82.35, QED 0.46
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIKey: QHLFRZCKBKHUCS-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 343.31, ALogP 1.98, HBA 6, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): O=C(NNc1nc2ccccc2s1)c1ccccc1F
InChIKey: WYKZCVMXQPOSQY-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(COc1ccccc1/C=C\c1nc(O)nc(O)c1[N+](=O)[O-])Nc1ccccc1
InChIKey: WZPAIXBGNXLFOX-KHPPLWFESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.37, ALogP 2.98, HBA 8, HBD 3, PSA 147.71, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: DXYHCXGLMOJNDC-KPKJPENVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.39, ALogP 3.22, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): CCCC(C)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: LDYITONRRFMQLP-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 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: VJFIOTMTSRVFGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1
InChIKey: CCQWAEUWUYUTKI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4925 nM (pChEMBL 5.309999942779541)
Descriptors: MW 450.89, ALogP 5.66, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): Cn1c(O)nc2cc(Cl)cnc21
InChIKey: UBIAVKDDKVKPDS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 183.6, ALogP 1.33, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): CCC(=O)/C=C1/Sc2ccccc2N1CC
InChIKey: TZGSCXHSZFIZQP-UKTHLTGXSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.34, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCCc3ccccc32)no1
InChIKey: XMQPFCBZRMVGED-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 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIKey: PZZCJRJJXSTZGV-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 327.34, ALogP 2.72, HBA 4, HBD 2, PSA 101.34, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc21)C(C)(C)C
InChIKey: VDWGQYMBLKWTQX-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 373.54, ALogP 3.37, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3
InChIKey: XMBQSPVJSOOUBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 2.89, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: BFVIBMGKIIFIGN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: RFFCRMYNEHOUMX-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.48, ALogP 2.6, HBA 7, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1
InChIKey: XMIIPLLMECJKOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.61, ALogP 3.65, HBA 8, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2C12OCC1(CO2)COC2(OC1)C(=O)Nc1ccccc12
InChIKey: BTXRSHKJNDFHGA-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 394.38, ALogP 1.68, HBA 6, HBD 2, PSA 95.12, QED 0.71
Compound (SMILES): Cc1ccccc1CSc1nsc(N)n1
InChIKey: NKTFYVOUPMNLNC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.35, ALogP 2.72, HBA 5, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: QVFWPGJSZRZLAM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.22, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)C
InChIKey: TVUIUIDGJVCFFG-VCHYOVAHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.41, ALogP 3.92, HBA 3, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCOCC1
InChIKey: URNBEXARQZDFKS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.28, ALogP 1.52, HBA 5, HBD 1, PSA 75.8, QED 0.9
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: CUJAEOZHRRBGHS-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 481.28, ALogP 4.04, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): Cc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C
InChIKey: DFDQFCJMCSOKMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.26, ALogP 4.39, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZQSSYKAYYUZWSZ-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 417.48, ALogP 3.26, HBA 6, HBD 0, PSA 82.14, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1
InChIKey: KMPKKZLJZWYYRQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 4.27, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N
InChIKey: PPNHVIXAOOLGLO-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 39611 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.49, ALogP 2.41, HBA 7, HBD 2, PSA 105.14, QED 0.37
Compound (SMILES): Cl.NCCCCCc1nnc(SCc2cccc(Cl)c2)o1
InChIKey: RPFLTORNEPUQRK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.84, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2ccccc2O)c2sc(O)nc2S1
InChIKey: YPPCRHKOAGTGKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.42, ALogP 2.39, HBA 9, HBD 2, PSA 105.95, QED 0.78
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3cc(OC)cc(OC)c3)c2C1=O
InChIKey: MZVKHMTUIJXZSE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.41, ALogP 3.32, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): c1ccc(CN(Cc2ccco2)C(c2ccncc2)c2nnnn2C2CCCC2)cc1
InChIKey: MVXUCLVJBZKIPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.51, ALogP 4.57, HBA 7, HBD 0, PSA 72.87, QED 0.42
Compound (SMILES): Cc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C
InChIKey: JYQREFCMZUBFQE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 2.66, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
InChIKey: KJLSJERLCUZMDK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.56, ALogP 2.63, HBA 8, HBD 2, PSA 111.38, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
InChIKey: FHOZTGQNSUZCIN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.33, ALogP 4.36, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(CN2CCCCC2)cc1
InChIKey: KHNVQJDWUHRVDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of Anopheles gambiae recombinant AChE1 expressed in baculovirus infected insect Sf9 cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.31, ALogP 5, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Clc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MNORHLFOJIFIDA-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 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=NN=C(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: BBJBMMUNRSMUPB-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 466.63, ALogP 4.48, HBA 4, HBD 2, PSA 74.13, QED 0.22
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C(C)(C)C)c1C#N
InChIKey: GIPJTEVQQWVOHM-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 356.45, ALogP 4.23, HBA 5, HBD 1, PSA 71.35, QED 0.89
Compound (SMILES): CCc1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: VTOQRQKPOBSELE-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 247.32, ALogP 2.34, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1
InChIKey: LZCBNRHAAUTAMM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 546.29 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.56, ALogP 3.51, HBA 5, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): COc1ccc(-c2cccc(C(=O)Nc3ccc(OC)c(OC)c3)c2)cc1
InChIKey: JGZTUYOMPVPVRV-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.41, ALogP 4.63, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)n1CC)c1ccccc1
InChIKey: JWKJABCBJBUSJL-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 481.62, ALogP 4.22, HBA 8, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)OCC)C2)cc1
InChIKey: DGSGWNOOAZGHGY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.45, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CC(C)(C)C1=CC(=O)C(N2CCOCC2)=CC1=O
InChIKey: SFEPEOVLZPVFHT-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 249.31, ALogP 1.33, HBA 4, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): CCc1c(C)nc(S)c(C#N)c1C
InChIKey: IMLGWNWCXQYTLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 192.29, ALogP 2.42, HBA 3, HBD 1, PSA 36.68, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCC(C)CC3)c12
InChIKey: KXAXVGODKLONAP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 344.46, ALogP 3.6, HBA 5, HBD 1, PSA 54.7, QED 0.86
Compound (SMILES): C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1
InChIKey: RIRFWBYBUNDBHY-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 428.54, ALogP 3.12, HBA 6, HBD 0, PSA 82.94, QED 0.66
Compound (SMILES): CC(C)CSc1nnc(S)s1
InChIKey: LZWJKDGGWUOHSF-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 206.36, ALogP 2.57, HBA 5, HBD 1, PSA 25.78, QED 0.61
Compound (SMILES): CCOc1nc(CC)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: JBMMYDPKUAVFDK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.83, ALogP 2, HBA 7, HBD 2, PSA 123.17, QED 0.78
Compound (SMILES): Oc1nc(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc12
InChIKey: RCTGWXBNCKSHOO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.49, ALogP 5.03, HBA 6, HBD 1, PSA 63.83, QED 0.33
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: LUECMNNNXOJWOU-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 336.46, ALogP 1.63, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCCCC1
InChIKey: XEBWTAUPTKHXRE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 2.6, HBA 6, HBD 0, PSA 74.03, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)C(C)(C)C)c3)o2)c1
InChIKey: FHVKKVCFAPFMAN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.51, ALogP 5.37, HBA 5, HBD 2, PSA 97.12, QED 0.59
Compound (SMILES): CSc1nnc(C)c(/C=C/NOCc2cccc(F)c2)n1
InChIKey: DFMPEQXNOYJZNC-VOTSOKGWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.37, ALogP 2.73, HBA 6, HBD 1, PSA 59.93, QED 0.5
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1N(C(C)=O)C(C)=O
InChIKey: MHVLKEBYKIKILD-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 342.32, ALogP 1.08, HBA 8, HBD 1, PSA 123.22, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(-c2ccccc2)cc1
InChIKey: BGAKQXMOCSGVOW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.49, ALogP 5.86, HBA 5, HBD 1, PSA 71.78, QED 0.28
Compound (SMILES): N#CC1=C(N)NC(SCc2ccccc2)=C(C#N)C12CCCC2
InChIKey: ZROBWGKMOVQLEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 322.44, ALogP 3.51, HBA 5, HBD 2, PSA 85.63, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: TWXPEXJKXQXRFR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.53, ALogP 3.12, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1c2ccccc2CCc2ccccc21
InChIKey: SNTJAIBNZNZLCR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.55, ALogP 3.64, HBA 7, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): COc1cc(Nc2ccccn2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FNFQQGLPQNWHOU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.36, ALogP 5.1, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCCN1CCOCC1
InChIKey: HQIJGXCNMPJBDQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 412.32, ALogP 3.85, HBA 6, HBD 1, PSA 63.69, QED 0.55
Compound (SMILES): Cc1cc(OCC[N+]2(C)CCCCC2)nc2ccccc12.[I-]
InChIKey: YLZZFUPZQUZALS-UHFFFAOYSA-M
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.41, ALogP 3.55, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CSc4nnc(C)o4)C3)ccc2c1
InChIKey: CFXRXINUUHOBNR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.51, ALogP 3.75, HBA 7, HBD 0, PSA 85.53, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1
InChIKey: UGUQNIOHENGKEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.34, ALogP 3.35, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1ccccc1NC(=O)c1csc2c1CCCC2
InChIKey: CCGUFCDCFKJZIC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: OGFLEYWTLFIGRT-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 394.33, ALogP 3.03, HBA 5, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(Cl)cc1
InChIKey: AXDWJMBRHVPJJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.93, ALogP 6.3, HBA 6, HBD 2, PSA 85.19, QED 0.29
Compound (SMILES): CCCCC(=O)NN/C=C1/C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: UMWBJOOOUDNMHH-OWBHPGMISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.43, ALogP 1.65, HBA 5, HBD 3, PSA 107.61, QED 0.26
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)c1
InChIKey: NKUKNFAIHPSEQQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.36, ALogP 2.89, HBA 6, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: ZFRKOHPNQZAMPX-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 339.45, ALogP 3.8, HBA 5, HBD 1, PSA 54.35, QED 0.77
Compound (SMILES): CSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: GTRWSTBFARSWCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.26, ALogP 3.21, HBA 3, HBD 1, PSA 41.57, QED 0.84