lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/N=C2/Sc3nc4ccc(C)cc4cc3CN2CCOC)cc1
InChIKey: ZMORNKOPLONKIQ-WCWDXBQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.54, ALogP 5.18, HBA 5, HBD 0, PSA 46.95, QED 0.56
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIKey: GNLYYCVNUDCIJR-DEDYPNTBSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  64310 nM (pChEMBL 4.191999912261963)
Descriptors: MW 383.46, ALogP 2.23, HBA 9, HBD 2, PSA 99, QED 0.58
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c1
InChIKey: YXNRSGZTQYBRTI-HYARGMPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.48, ALogP 3.79, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)CNc1ccc2ccccc2c1
InChIKey: NJGJNLYYIRGPDT-QIHXSDHKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.39, ALogP 4.05, HBA 4, HBD 2, PSA 66.63, QED 0.53
Compound (SMILES): O=C(/N=C1\c2ccccc2CN1c1ccc(F)c(Cl)c1)c1cccnc1Cl
InChIKey: UGTBVJXQSIYKMY-NCELDCMTSA-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 400.24, ALogP 5.13, HBA 2, HBD 0, PSA 45.56, QED 0.56
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccc(O)cc1
InChIKey: GGWJWAOBDVZNFO-BMRADRMJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.3, ALogP 2.47, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIKey: QNOXLZCKFCXNQW-OEAKJJBVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 405.41, ALogP 3.95, HBA 6, HBD 1, PSA 103.06, QED 0.35
Compound (SMILES): COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIKey: UAYRPLHEWROMST-JVWAILMASA-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 441.57, ALogP 3.46, HBA 5, HBD 2, PSA 89.02, QED 0.45
Compound (SMILES): COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc(OC)c1O
InChIKey: ANLAVYGXYIXQSU-GFUUNDCYSA-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 388.42, ALogP 4.12, HBA 6, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: IBNMIEKKKSTZGW-VCHYOVAHSA-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 341.39, ALogP 3.29, HBA 6, HBD 1, PSA 72.81, QED 0.55
Compound (SMILES): CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: FQXRIJWNVLSCKC-XQNSMLJCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.56, ALogP 3.47, HBA 7, HBD 1, PSA 111.13, QED 0.29
Compound (SMILES): Cc1c(N/C=C(\Cl)C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIKey: BRIYCKBIAZXROU-FLIBITNWSA-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 359.74, ALogP 3.11, HBA 5, HBD 1, PSA 56.03, QED 0.85
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1c(O)nc2c(c1O)CCCC2
InChIKey: CMACRXRVWPNGQA-DJKKODMXSA-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 329.33, ALogP 2.27, HBA 5, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/C2CCCCC2)c1
InChIKey: NHKQFVCBOSSXFL-UDWIEESQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 316.45, ALogP 4.18, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: SRWAHIKTCGWLCB-FJKOUOQSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.74, ALogP 5.28, HBA 7, HBD 1, PSA 103.29, QED 0.13
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1cccc(Br)c1
InChIKey: IHBOTIRMHKDLDE-CIAFOILYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.25, ALogP 4.37, HBA 3, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: YNCYYSHFLXMWCX-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.46, ALogP 2.71, HBA 6, HBD 2, PSA 100.52, QED 0.5
Compound (SMILES): C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1
InChIKey: CNTLQORAUXGBKE-WQRHYEAKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.78, ALogP 4.31, HBA 5, HBD 0, PSA 64.69, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: XQCZTMMCDAQFHS-MXAYSNPKSA-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 462.36, ALogP 5.23, HBA 5, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Cl)c(Cl)c1
InChIKey: DWKRDOPIHNRCGC-CAOOACKPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 294.14, ALogP 3.15, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CPXIIAKBKJFKOF-JQIJEIRASA-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 362.84, ALogP 4.41, HBA 4, HBD 2, PSA 66.99, QED 0.63
Compound (SMILES): N#C/C(=C(/O)N1CCOCC1)c1nc2ccccc2s1
InChIKey: BNSNYNZBJCAXIT-UVTDQMKNSA-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 287.34, ALogP 2.38, HBA 6, HBD 1, PSA 69.38, QED 0.68
Compound (SMILES): C(=N/n1cnnc1)\c1ccccn1
InChIKey: JNYAGRACSHHMGP-LFYBBSHMSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 173.18, ALogP 0.56, HBA 5, HBD 0, PSA 55.96, QED 0.62
Compound (SMILES): CC/C(=N\O)c1ccc(OC)c(OC)c1
InChIKey: ADYLSLLTXZFPRW-FMIVXFBMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 209.25, ALogP 2.29, HBA 4, HBD 1, PSA 51.05, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O
InChIKey: OHOYLMKYBIVBGP-AWQFTUOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.3, ALogP 4.16, HBA 6, HBD 2, PSA 96.99, QED 0.45
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: LQQLZXGNUWHABD-JVWAILMASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.99, ALogP 4.24, HBA 6, HBD 1, PSA 100.96, QED 0.22
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: NZDGXEGEQNJOKW-VULFUBBASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 4.04, HBA 7, HBD 1, PSA 86.97, QED 0.36
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: WLPQXYHZHCARMA-GHRIWEEISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.42, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): CO/C(N)=C(C#N)/N=C/c1ccccc1Cl
InChIKey: STRFCMIYBQXTPB-BUVLTHAESA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.67, ALogP 2.06, HBA 4, HBD 1, PSA 71.4, QED 0.5
Compound (SMILES): COc1cc(/C=N/Nc2cccc(C)c2)ccc1OC(=O)c1ccco1
InChIKey: SLQPOFGIUSLMPB-FYJGNVAPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.37, ALogP 4.26, HBA 6, HBD 1, PSA 73.06, QED 0.31
Compound (SMILES): CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: VXAZREWVHNCEBE-HIXSDJFHSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.55, ALogP 3.12, HBA 4, HBD 1, PSA 47.94, QED 0.81
Compound (SMILES): Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: VGOYOZSCGMVEJZ-CPNJWEJPSA-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 315.8, ALogP 3.62, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): COc1cc(CC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: ZGAPWQNANZNNNO-WOJGMQOQSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.34, ALogP 2.3, HBA 6, HBD 1, PSA 103.06, QED 0.47
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccco1
InChIKey: VYBFJJVNLXJOHE-APWRIFTPSA-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 274.35, ALogP 3.09, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1
InChIKey: LJBYFSZDCULQPQ-GHVKEIBUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.02, QED 0.24
Compound (SMILES): CCOC(=O)c1sc2nccc(OC)c2c1/N=C/N(C)C
InChIKey: MFSVYDYRFRBRLC-LZYBPNLTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.38, ALogP 2.7, HBA 6, HBD 0, PSA 64.02, QED 0.48
Compound (SMILES): Cc1cccc(/N=C/c2nc(-c3ccccc3Br)oc2O)n1
InChIKey: OLDSEOQHHWRSNL-GIJQJNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.2, ALogP 4.26, HBA 5, HBD 1, PSA 71.51, QED 0.71
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1[nH]nc2c1CCCC2
InChIKey: BJZTYTBIBJJPIJ-QGMBQPNBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.21, ALogP 3.36, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: AJYFTNFDVQCBIS-WYMPLXKRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/N1CCOCC1
InChIKey: YMOZQYUYQCAMID-WLRTZDKTSA-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 264.21, ALogP 0.8, HBA 5, HBD 2, PSA 73.74, QED 0.77
Compound (SMILES): O/N=C1/CCSc2ccccc21
InChIKey: RARVWGVWROHFMP-NTMALXAHSA-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 179.24, ALogP 2.36, HBA 3, HBD 1, PSA 32.59, QED 0.49
Compound (SMILES): C/C(=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1ccc(Cl)cc1
InChIKey: VPCZBBNDFOPQJL-JAIQZWGSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.8, ALogP 3.79, HBA 5, HBD 2, PSA 113.28, QED 0.4
Compound (SMILES): COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cncc(Br)c2)cc1
InChIKey: DEOGAQKXMKLLSK-HIXSDJFHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.28, ALogP 4.46, HBA 3, HBD 0, PSA 54.79, QED 0.63
Compound (SMILES): CC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21
InChIKey: CGVOPGFFYAKNBF-ZZEZOPTASA-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 338.37, ALogP 3.36, HBA 5, HBD 1, PSA 87.84, QED 0.4
Compound (SMILES): CC(/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1)=C\c1ccco1
InChIKey: XYMITIKKJQDUCP-VRMGELTQSA-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 430.58, ALogP 4.72, HBA 8, HBD 1, PSA 80.38, QED 0.3
Compound (SMILES): CCOC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: HBYOZLCOLIUHBF-SRZZPIQSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 4.42, HBA 4, HBD 1, PSA 55.62, QED 0.54
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)o1
InChIKey: SFMGCASPQWRGSS-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.87, ALogP 3.81, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): COC(=O)/C(Nc1ccccc1)=C(\C(=O)C(=O)N(C)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: ZQDSMAYGKWOEIL-QURGRASLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.92, ALogP 4.29, HBA 6, HBD 1, PSA 92.78, QED 0.13
Compound (SMILES): COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: KUEMSTWMEDTRFJ-QRVIBDJDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.91, ALogP 4.15, HBA 7, HBD 1, PSA 120.13, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1
InChIKey: RVFWHCHTJGABLD-ATJXCDBQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.48, ALogP 4.2, HBA 4, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIKey: CSOPBQMSXNQNIS-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.39, ALogP 2.94, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cccc(OCCOc3ccccc3)c2)s1
InChIKey: IWIZRXVCGOHVJB-FYJGNVAPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.46, ALogP 2.27, HBA 8, HBD 2, PSA 111.72, QED 0.33
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIKey: KLLWPVIDHMACGB-ZCXUNETKSA-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 342.38, ALogP 3.01, HBA 6, HBD 0, PSA 73.8, QED 0.54
Compound (SMILES): CC/C(O)=C1/C(=O)NC(=O)N(C2CCCCCC2)C1=O
InChIKey: GBUZQFYRMOEXMF-ZHACJKMWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.32, ALogP 2.01, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: PBCCGDNGEDHIQB-WYMPLXKRSA-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 463.4, ALogP 3.07, HBA 9, HBD 1, PSA 138.59, QED 0.18
Compound (SMILES): CCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O
InChIKey: WTXYTRDODISRJZ-ROAQJCPQSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.5, ALogP 4.33, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): CCOc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: JIZJRSNIKWMADT-UFFVCSGVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.82, ALogP 2.93, HBA 4, HBD 2, PSA 95.22, QED 0.46
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NC(=S)NC(C)C)cc1
InChIKey: NZBRDGAGPLPQPH-KGENOOAVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.52, ALogP 3.92, HBA 3, HBD 2, PSA 39.66, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1C
InChIKey: PUIANGFXJAMSMY-HTXNQAPBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.34, ALogP 3.51, HBA 4, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): COc1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC
InChIKey: ZMLHNRUGPKTJLE-AQTBWJFISA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.36, ALogP 3.54, HBA 6, HBD 1, PSA 80.3, QED 0.58
Compound (SMILES): Cn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: AWBYEAAGBARUJV-YBFXNURJSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.33, ALogP 3.81, HBA 3, HBD 1, PSA 45.97, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C3\CCCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: DPQZJHQLTOUGPF-ZXVVBBHZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.49, ALogP 2.77, HBA 8, HBD 1, PSA 86.21, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccccn1
InChIKey: DVKPORJNYNDWEZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 250.31, ALogP 3.32, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: KYBLSCDXUXRBAI-RQZCQDPDSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.33, ALogP 1.1, HBA 9, HBD 2, PSA 148.43, QED 0.38
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc(-n2ccnc2)cc1
InChIKey: JUCYUZOBYVIZFK-LDADJPATSA-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 301.42, ALogP 2.47, HBA 4, HBD 2, PSA 54.24, QED 0.52
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cccs1
InChIKey: WUIHKIZIVAHEQN-JBZDNPHWSA-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 256.33, ALogP 3.18, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): O=C(CSCc1ccccc1Br)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: SNCOFRUFIKHMSP-AFUMVMLFSA-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 504.45, ALogP 4.22, HBA 5, HBD 1, PSA 71, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NN/C(C)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: QWHDMPYVOGEUNX-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.27, ALogP 3.24, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(N)=O)=C(C#N)C1c1ccccc1
InChIKey: KBDHFYWHXNFHOC-OBGWFSINSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 3, HBA 6, HBD 2, PSA 108.7, QED 0.76
Compound (SMILES): Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: VTHMKTWAVMZVPH-CIAFOILYSA-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 399.38, ALogP 3.06, HBA 8, HBD 1, PSA 119, QED 0.48
Compound (SMILES): CCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1
InChIKey: ZSAYETVJGXTJPH-XMHGGMMESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.39, ALogP 3.54, HBA 4, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1
InChIKey: XAYYZTDJSNQKGO-WSDLNYQXSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.82, ALogP 4.9, HBA 6, HBD 1, PSA 76.2, QED 0.4
Compound (SMILES): N#C/C(=C(/O)Oc1ccccc1)c1ccccn1
InChIKey: GAZSXAJUULQACJ-WYMLVPIESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.25, ALogP 2.91, HBA 4, HBD 1, PSA 66.14, QED 0.66
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc3c(s2)CCCC3)c1O
InChIKey: OGUDLMSRWCHDFY-UFWORHAWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.42, ALogP 2.29, HBA 6, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): COc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1
InChIKey: GGFKRAYKEKGKHD-VCHYOVAHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.8, ALogP 5.31, HBA 3, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): COCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIKey: PUBBACSELGMXAD-ARDXNMSASA-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 395.48, ALogP 3.45, HBA 5, HBD 1, PSA 72.69, QED 0.65
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2cccs2)/c(=N/c2ccccc2)s1
InChIKey: RTYKXUJYLFBXHU-ZCXUNETKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.44, ALogP 3.04, HBA 7, HBD 0, PSA 60.66, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccsc2)cc1
InChIKey: WLVWHQUYMBXJNA-VCHYOVAHSA-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 316.43, ALogP 3.57, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Br)=C/c2ccccc2)n(C)c1=O
InChIKey: KQEMZUWOIMNAET-VMPQGERRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 445.28, ALogP 0.97, HBA 8, HBD 1, PSA 103.28, QED 0.47
Compound (SMILES): COc1ccc(/C=N/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: QSNPLKJTANERRM-NFRIGNNNSA-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 465.54, ALogP 2.97, HBA 9, HBD 0, PSA 90.42, QED 0.41
Compound (SMILES): Cn1cccc1CC(=O)N/N=C\c1cccs1
InChIKey: FCBDYYLPQOSFNU-LCYFTJDESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 1.78, HBA 4, HBD 1, PSA 46.39, QED 0.65
Compound (SMILES): COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: SIBSISCNTXQXEG-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.87, ALogP 3.28, HBA 5, HBD 0, PSA 45.14, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/C=C(/O)c2ccco2)c1
InChIKey: QVXQPBAHPIMYGR-XYRFXFQBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 258.23, ALogP 3.49, HBA 5, HBD 1, PSA 88.87, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC2=NCCCCC2)ccc1O.Cl
InChIKey: YPQMUPHGIJHWGV-QFHYWFJHSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 261.32, ALogP 2.3, HBA 5, HBD 2, PSA 66.21, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/N=c2\sc3ccccc3n2C)cc1
InChIKey: XAMNTWQBSKSGME-VLGSPTGOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 297.38, ALogP 2.79, HBA 4, HBD 1, PSA 46.39, QED 0.73
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C
InChIKey: FVDNYVCGSZCVJN-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 2.19, HBA 5, HBD 1, PSA 72.42, QED 0.69
Compound (SMILES): COC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: CGTFXNBFQHOWCW-DHDCSXOGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.26, ALogP 2.19, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cccc(Br)c2)cc1
InChIKey: NBXRQLGGGUMUHM-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.23, ALogP 3.32, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): Cc1cc(/C=N\NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccccc1
InChIKey: NCQHLSVAXZJBIE-YSMPRRRNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.47, ALogP 4.17, HBA 5, HBD 1, PSA 68.51, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccncc1
InChIKey: KDQVQTMHLLRGMH-RIYZIHGNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.23, ALogP 1.17, HBA 3, HBD 2, PSA 70.14, QED 0.59