lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: OQBDQBYNGRRUOZ-HYARGMPZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.44, ALogP 4.15, HBA 4, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): CC(/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)=C\c1ccccc1
InChIKey: CJGRKARUBGHXHK-NMQAQMFOSA-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 309.33, ALogP 3.41, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1
InChIKey: BWXWFSOQOYUPBD-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 2.19, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1
InChIKey: FSQVHLHHCYBKHC-KEBDBYFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.24, ALogP 2.96, HBA 5, HBD 2, PSA 80.15, QED 0.43
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: NAOJAMCZYWWRQG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.35, ALogP 2.12, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: RWKRFZKIZRSRCJ-OVCLIPMQSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.19, ALogP 1.81, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1nnc(CC)s1
InChIKey: HVGRQWLDVWIZJT-MTWLZLATSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.55, ALogP 3.96, HBA 7, HBD 0, PSA 61.69, QED 0.54
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3ccccc3F)nc2n1
InChIKey: MJCRUGNTUHDFME-QGMBQPNBSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.4, ALogP 2.12, HBA 7, HBD 1, PSA 84.54, QED 0.43
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C
InChIKey: VOOGXAIGGCDCBV-NHDPSOOVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.49, ALogP 3.69, HBA 6, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1
InChIKey: NHONYNQEJPMGQE-JXAWBTAJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.47, ALogP 2.78, HBA 6, HBD 2, PSA 104.7, QED 0.76
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1
InChIKey: OVMZYEZFWNIAQU-DJKKODMXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.31, ALogP 2.34, HBA 4, HBD 2, PSA 79.37, QED 0.57
Compound (SMILES): Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21
InChIKey: QHQJGFQRVILUJG-DEDYPNTBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.33, ALogP 4.38, HBA 3, HBD 1, PSA 37.52, QED 0.55
Compound (SMILES): COCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21
InChIKey: MTJVIPIGIULACQ-LNVKXUELSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.61, ALogP 2.97, HBA 7, HBD 1, PSA 81.92, QED 0.63
Compound (SMILES): CC(/N=c1\ccccn1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: KXEUIJWKGSCQCR-HAVVHWLPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.35, ALogP 4.84, HBA 4, HBD 1, PSA 59.53, QED 0.71
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)c3ccc(F)cc3)c(Cl)nc2c1
InChIKey: OZYNTIYJGGTVCX-UFFVCSGVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.77, ALogP 4.1, HBA 3, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): Oc1cccc(/C=N/Cc2ccccc2)c1
InChIKey: DFEGWIDUPWZZFT-RVDMUPIBSA-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 211.26, ALogP 3.01, HBA 2, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/c2ccc3ccccc3c2)C(=O)CC1(C)C
InChIKey: ACBQKYZKHXCMSW-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.4, ALogP 4.14, HBA 5, HBD 1, PSA 75.96, QED 0.67
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: OYGBVUCYCIZDKL-AIDHTSIMSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.41, ALogP 2.31, HBA 4, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): C/C(CCc1c[nH]c2ccccc12)=N\O
InChIKey: MAIWVLSTHAALPQ-NTEUORMPSA-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 202.26, ALogP 2.95, HBA 2, HBD 2, PSA 48.38, QED 0.45
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1
InChIKey: JBDVIJOZWWODDT-UNOMPAQXSA-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 360.21, ALogP 4.17, HBA 4, HBD 0, PSA 55.73, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C
InChIKey: SGLLXCIDTBFLLX-WOJGMQOQSA-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 329.43, ALogP 3.23, HBA 4, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
InChIKey: JSILCCAFIJDMKA-LNVKXUELSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.48, ALogP 3.4, HBA 7, HBD 1, PSA 89.46, QED 0.79
Compound (SMILES): O=C(Nc1cccnc1)/C(=N/Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccccc1
InChIKey: MAQGGHLEDDUYAG-RDRPBHBLSA-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 446.82, ALogP 5.04, HBA 5, HBD 2, PSA 83.45, QED 0.24
Compound (SMILES): C/N=C/C1=C(O)c2ccccc2C1=O
InChIKey: BCXATVHLOPBFLK-WUXMJOGZSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 187.2, ALogP 1.85, HBA 3, HBD 1, PSA 49.66, QED 0.68
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cccnc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: IRHQDHFWMOTNNG-VULFUBBASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.41, ALogP 3.78, HBA 5, HBD 1, PSA 75.83, QED 0.31
Compound (SMILES): CCOc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCc1ccc(F)cc1
InChIKey: YWDJUHZUNVEBOF-OYKKKHCWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 415.47, ALogP 2.59, HBA 6, HBD 1, PSA 72.39, QED 0.5
Compound (SMILES): O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccccc1)c1ccncc1
InChIKey: PGJOPDJMHVTOPJ-BUVRLJJBSA-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 367.41, ALogP 3.7, HBA 5, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccc(O)c1
InChIKey: MTTWRIJLHOPIEN-YBFXNURJSA-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 321.34, ALogP 3.12, HBA 5, HBD 2, PSA 87.72, QED 0.57
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2csnn2)c1
InChIKey: CUXOHEUWKLHJRR-SDQBBNPISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.29, ALogP 1.61, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): COC(=O)/C=C1\SC(N/N=C/c2ccccc2)=NC1=O
InChIKey: ZMJOWBVJCSXFIQ-GBJAUHPPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.32, ALogP 1.3, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): O=C1CCCCC/C1=N/Nc1ccc(OCc2ccccc2)cc1
InChIKey: WZQMGSNYHIAFHE-QOCHGBHMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.41, ALogP 4.57, HBA 4, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): Oc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1
InChIKey: QBKQLNDUVGBJQB-QGOAFFKASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.35, ALogP 1.94, HBA 5, HBD 1, PSA 51.96, QED 0.87
Compound (SMILES): O=C(N/N=C\c1cccnc1)c1ccc(Br)s1
InChIKey: URYIQHKYVPYKSD-AUWJEWJLSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 310.18, ALogP 2.67, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccccc1F
InChIKey: ZANJOTKCEGLYKE-ZVBGSRNCSA-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 410.24, ALogP 3.57, HBA 4, HBD 2, PSA 85.94, QED 0.54
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc[nH]2)cc1
InChIKey: FSLCEEGHUDKPHN-OQLLNIDSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.27, ALogP 1.79, HBA 3, HBD 2, PSA 66.48, QED 0.63
Compound (SMILES): COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC
InChIKey: JIZLEFWLCYQGHQ-YBFXNURJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.43, ALogP 2.13, HBA 7, HBD 0, PSA 89.79, QED 0.57
Compound (SMILES): C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21
InChIKey: XDWROAMCUAQPOX-VLGSPTGOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.45, ALogP -0.44, HBA 7, HBD 1, PSA 131.9, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc(C)n1
InChIKey: FQYARWLCOUXURS-OBGWFSINSA-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 344.41, ALogP 3.59, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): CCCc1noc2c1/C(=N\O)CC(c1ccccc1)C2
InChIKey: AXJATIZSPNEBAD-VKAVYKQESA-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.33, ALogP 3.54, HBA 4, HBD 1, PSA 58.62, QED 0.69
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cn(C)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: IJWXSUZEAQBMFD-JMIUGGIZSA-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 366.38, ALogP 2.92, HBA 6, HBD 1, PSA 98.76, QED 0.41
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: YNYVXYLVZGNVGT-VCHYOVAHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1936.51 nM (pChEMBL 5.710000038146973)
Descriptors: MW 322.32, ALogP 2.85, HBA 5, HBD 1, PSA 89.53, QED 0.45
Compound (SMILES): Cc1cccc(/C=N/c2ccc3c(c2)oc2ccccc23)c1O
InChIKey: KNXMSTFUMDMDMH-CIAFOILYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 5.35, HBA 3, HBD 1, PSA 45.73, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CC(C)C)cc1
InChIKey: IWRAIPZUZMUDKV-SFQUDFHCSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2973 nM (pChEMBL 5.53000020980835)
Descriptors: MW 275.4, ALogP 3.03, HBA 3, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1
InChIKey: VCBSCHVKIUGERP-NJNXFGOHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.94, ALogP 3.39, HBA 4, HBD 0, PSA 82.41, QED 0.71
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccco1
InChIKey: MRODCHBJVPJPEY-LICLKQGHSA-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 279.3, ALogP 2.9, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: RVUHHOFBEURPGQ-CIAFOILYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 383.86, ALogP 4.42, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(/C(=N/N=C/c2ccccc2Br)C23CN4CN(CN(C4)C2)C3)c1
InChIKey: AOOMTTVLHVVELJ-LNYFBRRSSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.34, ALogP 2.99, HBA 7, HBD 0, PSA 77.58, QED 0.38
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1cccs1
InChIKey: NMUKGJWVGZKRSV-VIZOYTHASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 286.19, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1
InChIKey: ZZDYXLWJOURXKW-AWQFTUOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 2.34, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): N=C1/C(=N\Nc2ccccc2F)C(=O)NN1c1ccccc1
InChIKey: KMQCLTHPCUOTPC-QFVQXBGYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.29, ALogP 2.12, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1nn(C)cc1/C=N\NC(=O)c1csc2c1CCCC2
InChIKey: WSVYNTLWTOWPFD-APSNUPSMSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.4, ALogP 2.43, HBA 5, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): COc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc(OC)c1OC
InChIKey: DTKNAAXREWDABP-KKNNLYGJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.46, ALogP 1.69, HBA 6, HBD 1, PSA 77.62, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c(OC)c1
InChIKey: NSOLINYWDYMPAC-MUXKCCDJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 521.53, ALogP 2.26, HBA 8, HBD 4, PSA 160.36, QED 0.2
Compound (SMILES): Nc1nnnn1CC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: SHOMGTZHJMXFCE-REZTVBANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.75, ALogP 1.32, HBA 8, HBD 2, PSA 124.22, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1ccco1
InChIKey: PUIHWUBOXXRHKZ-HZHRSRAPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.47, ALogP 4.13, HBA 6, HBD 1, PSA 80.38, QED 0.3
Compound (SMILES): Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc2ccccc2c1
InChIKey: UUEJKPRUYKYSTJ-ZVBGSRNCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.29, ALogP 2.88, HBA 5, HBD 1, PSA 73.27, QED 0.73
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccc(C)cc1)=C(/O)OCC
InChIKey: PIWNVPHIAGVZQN-OKINZWIMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 3.56, HBA 7, HBD 1, PSA 85.94, QED 0.35
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2ccc3ccccc3c12
InChIKey: TUVCYGYYXSOAJF-FOWTUZBSSA-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 348.36, ALogP 3, HBA 6, HBD 1, PSA 106.32, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIKey: LRGFTIDKLNVRRQ-OVCLIPMQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.29, ALogP 0.49, HBA 5, HBD 1, PSA 80.23, QED 0.49
Compound (SMILES): O=C1/C(=N/n2cnnc2)c2ccccc2N1Cc1ccccc1
InChIKey: RMIXXYYQMKRIIO-CAPFRKAQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.33, ALogP 2.08, HBA 5, HBD 0, PSA 63.38, QED 0.74
Compound (SMILES): COc1cccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c1.F[B-](F)(F)F.[H+]
InChIKey: SWJLNVHOSHKEOM-LZMXEPDESA-O
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 275.35, ALogP 3.84, HBA 4, HBD 0, PSA 40.05, QED 0.79
Compound (SMILES): Cc1ccc(/N=C(\c2cccs2)N2CCOCC2)cc1
InChIKey: HKAYRYPFJJPXFO-WUKNDPDISA-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 286.4, ALogP 3.47, HBA 3, HBD 0, PSA 24.83, QED 0.62
Compound (SMILES): CC(C)n1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: NWAQMERUTIZGCT-WGARJPEWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.46, ALogP 5.89, HBA 4, HBD 1, PSA 59.53, QED 0.3
Compound (SMILES): Cc1ccc(C)c(OCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIKey: AEMTVOYVNOFKMD-FSJBWODESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.88, ALogP 3.98, HBA 5, HBD 1, PSA 68.51, QED 0.51
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N/N=C/c3cccnc3)o2)cc1
InChIKey: XEDNYLHUSBGMAK-OEAKJJBVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 3.97, HBA 5, HBD 1, PSA 76.72, QED 0.49
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: KNNPARRQZHDDDF-FSJBWODESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 2, PSA 111.33, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccco3)[nH]n2)s1
InChIKey: QZEKYQXMWFLMGX-OVCLIPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.34, ALogP 2.8, HBA 5, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): CC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/c1ccccc1Cl
InChIKey: DEWPWDDDYVSIMY-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.81, ALogP 3.19, HBA 2, HBD 0, PSA 35.68, QED 0.63
Compound (SMILES): Cc1oc(/N=C/c2ccc(Cl)cc2)c(C#N)c1C
InChIKey: WVMURWAMBRNJSU-CAOOACKPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.71, ALogP 4.17, HBA 3, HBD 0, PSA 49.29, QED 0.76
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1ccc2ncccc2c1
InChIKey: ZIKRNYNKASSPLR-CAPFRKAQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.3, ALogP 3.83, HBA 6, HBD 1, PSA 101.76, QED 0.44
Compound (SMILES): C=CCn1/c(=N/C(=O)c2cccs2)sc2cccc(OC)c21
InChIKey: SJZZXVMOUMQYAY-MSUUIHNZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.43, ALogP 3.7, HBA 5, HBD 0, PSA 43.59, QED 0.68
Compound (SMILES): COc1ccc(OC)c(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1
InChIKey: XNSVTSBDYYWHER-YBFXNURJSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 3.41, HBA 7, HBD 1, PSA 86.58, QED 0.66
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccc2ccccc12
InChIKey: PUVDFSOBMUWYFR-KGENOOAVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 3.13, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): Brc1cccc(/C=N\n2cnnc2)c1
InChIKey: ZPDHHXCRNJMJHB-ACAGNQJTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.09, ALogP 1.92, HBA 4, HBD 0, PSA 43.07, QED 0.77
Compound (SMILES): CCOC(=O)C/N=c1\c(N2CCN(c3ccccn3)CC2)c(O)c1=O
InChIKey: KVFBSDNUGJOZFI-XMHGGMMESA-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 344.37, ALogP -0.19, HBA 8, HBD 1, PSA 95.33, QED 0.75
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)OCO2
InChIKey: MKIXSHGYMWMRRN-ZBJSNUHESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.47, ALogP 4.05, HBA 7, HBD 1, PSA 86.58, QED 0.58
Compound (SMILES): CC1C/C(=N/N2C(=O)CSC2=S)CC(C)(C)C1
InChIKey: BIZNYOKAYBNFLJ-LCYFTJDESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.42, ALogP 3.05, HBA 4, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cccc(OC)c21
InChIKey: QLSLKIKHHYNILC-VLGSPTGOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.86, ALogP 3.8, HBA 5, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(F)cc2)n(-c2ccccc2)n1
InChIKey: JRHQXQRAKXTTGK-OEAKJJBVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 1, PSA 59.28, QED 0.56
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(C)n1-c1cccc(Br)c1
InChIKey: OZBZJDUDNFTGMS-BRJLIKDPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 454.33, ALogP 3.02, HBA 5, HBD 2, PSA 88.38, QED 0.35
Compound (SMILES): CN(C)/C=N/c1nonc1N
InChIKey: DISDAPNPKSJHEL-XVNBXDOJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 155.16, ALogP -0.13, HBA 5, HBD 1, PSA 80.54, QED 0.48
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZBXQOJIKFLISLL-WNBHODBESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 583.71, ALogP 3.53, HBA 10, HBD 2, PSA 145, QED 0.12
Compound (SMILES): COc1cccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)c1
InChIKey: FTTVJIBKWZJJQK-UDWIEESQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): Cn1ncc(/N=C/c2ccccc2O)c1C(=O)Nc1ccccc1
InChIKey: JGNRSHYEPOEDQE-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.35, ALogP 3.13, HBA 5, HBD 2, PSA 79.51, QED 0.72
Compound (SMILES): C(=N/c1nc2ccccc2[nH]1)\c1cccs1
InChIKey: LBYHYFUUKWJWTM-MDWZMJQESA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 227.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.04, QED 0.67
Compound (SMILES): CCn1cc(/C=N\NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c(C)n1
InChIKey: PBZSTZGACMTJSK-QFEZKATASA-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 413.48, ALogP 4.2, HBA 6, HBD 1, PSA 81.4, QED 0.38