lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)c3c(Cl)cnn3C)c(Cl)nc2c1
InChIKey: HSZYDKCOZPSJBQ-FBCYGCLPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.22, ALogP 3.05, HBA 6, HBD 1, PSA 81.4, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC(=O)OC)ccc1OCCSc1ccc(Cl)cc1
InChIKey: CVBPVCCGIPMILW-FYJGNVAPSA-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 408.91, ALogP 4.6, HBA 6, HBD 1, PSA 69.15, QED 0.28
Compound (SMILES): O=c1/c(=C\c2cccnc2)sc2nc3ccccc3n12
InChIKey: YAQCZGWDGGQMPX-MDWZMJQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.32, ALogP 1.85, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1
InChIKey: ZQHWIPXRYHYYEJ-OGLMXYFKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.53, ALogP 4.96, HBA 5, HBD 2, PSA 96.86, QED 0.24
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: NUQDWBRZFDOPJT-SAPNQHFASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.41, ALogP 4.12, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)/C(CN(C)C)=N\O)cc1
InChIKey: DPBKANMJFYIJGC-KAMYIIQDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 1.33, HBA 4, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1
InChIKey: RBBMGWVBFYSYCV-ZVHZXABRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.54, ALogP 1.37, HBA 7, HBD 2, PSA 126.4, QED 0.42
Compound (SMILES): C=CCc1cc(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc(OC)c1O
InChIKey: SGUUPJJXEFJZCN-DICXZTSXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 510.62, ALogP 4.25, HBA 9, HBD 2, PSA 119.07, QED 0.15
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: VSZZBHCIDZHCAX-KEBDBYFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.25, ALogP 2.86, HBA 5, HBD 1, PSA 104.91, QED 0.45
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21
InChIKey: JIMMSHKCJGFBSZ-VZCXRCSSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.55, ALogP 2.63, HBA 9, HBD 0, PSA 107.69, QED 0.43
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)cc1
InChIKey: IERILKICDONPGB-XDHOZWIPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.38, ALogP 2.58, HBA 5, HBD 2, PSA 84.3, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N/N=C(/C)c2cccc(NC(=O)C(F)(F)F)c2)cc1
InChIKey: VWYKWTCTYKHIIU-KSEXSDGBSA-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 379.34, ALogP 3.35, HBA 4, HBD 2, PSA 79.79, QED 0.62
Compound (SMILES): CCCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JTOBARHDOQBEIW-SNOGGGIRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.43, ALogP 2.33, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIKey: NLZRIDQQYQHPRR-OPEKNORGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.82, ALogP 5.28, HBA 6, HBD 1, PSA 68.63, QED 0.42
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: XVPXFBCQLQJBPA-CVKSISIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.48, ALogP 4.53, HBA 4, HBD 1, PSA 55.62, QED 0.37
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccco1
InChIKey: ZDKVWSSLOJIXBO-NTEUORMPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.36, ALogP 3.09, HBA 6, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): CN1CCN(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: GQTFFEULGUPLRB-UDWIEESQSA-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  33910 nM (pChEMBL 4.46999979019165)
Descriptors: MW 339.37, ALogP 2.5, HBA 4, HBD 0, PSA 34.44, QED 0.61
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: YHJFTYBQHULFEO-MRCUWXFGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.46, ALogP 2.64, HBA 8, HBD 0, PSA 88.35, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]cnc3c4ccccc4nc2-3)c(OC)c1OC
InChIKey: ZLUJVMCEUXMGPM-AUEPDCJTSA-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 377.4, ALogP 3.53, HBA 7, HBD 2, PSA 93.65, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIKey: SSPNMTUZBSDUBV-ZVBGSRNCSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.28, ALogP 2.79, HBA 5, HBD 3, PSA 115.04, QED 0.46
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: DDXYTIBHNLIZKR-SKLSXVDLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.44, ALogP 3.8, HBA 7, HBD 1, PSA 77.98, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: OTFSSODKJATZQV-OQLLNIDSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.26, ALogP 3.18, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1
InChIKey: USFRPEBGTWEWGP-ZMOGYAJESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.9, ALogP 4.5, HBA 7, HBD 0, PSA 70.12, QED 0.43
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIKey: CNOXGCCSMVYXIU-FYJGNVAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.35, ALogP 2.61, HBA 9, HBD 2, PSA 99, QED 0.52
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc2c(c1)OCCO2
InChIKey: LPOCZFVTYRYNLJ-OQLLNIDSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.37, ALogP 1.67, HBA 4, HBD 2, PSA 54.88, QED 0.5
Compound (SMILES): CCCCC/N=C\c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: URKDTOYPAAPWEP-WQRHYEAKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.44, ALogP 4.11, HBA 6, HBD 1, PSA 63.3, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: IVPPHRQVKUJUTN-HEHNFIMWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.41, ALogP 3.92, HBA 8, HBD 1, PSA 107.56, QED 0.45
Compound (SMILES): C/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: DKRJZKNQIJHILQ-LSHDLFTRSA-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 406.39, ALogP 4.81, HBA 7, HBD 1, PSA 76.44, QED 0.49
Compound (SMILES): CC1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1
InChIKey: RIMRNXMVSDACQM-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.37, ALogP 3.32, HBA 4, HBD 1, PSA 68.59, QED 0.88
Compound (SMILES): CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccco1
InChIKey: IGJBIFXIBPENKI-KMCODNHSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 370.37, ALogP 0.23, HBA 9, HBD 1, PSA 116.42, QED 0.51
Compound (SMILES): CCCCNc1cc(=O)oc2ccccc12
InChIKey: YPFALCOQVSMNOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.27, ALogP 3.01, HBA 3, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1
InChIKey: CQVPZKJPQNVULX-CIAFOILYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1n[nH]cc1Br
InChIKey: QQBZAPFTTITRFK-WLRTZDKTSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.11, ALogP 1.33, HBA 4, HBD 2, PSA 83.03, QED 0.66
Compound (SMILES): C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccccc1
InChIKey: UWBGUKYPCRAWGE-CPNJWEJPSA-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 297.36, ALogP 2.15, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1
InChIKey: AEBRISHMYAJCFN-ZVHZXABRSA-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 448.44, ALogP 3.63, HBA 7, HBD 2, PSA 132.16, QED 0.31
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: FTSQGEWZFGNMEQ-CXUHLZMHSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.36, ALogP 4.16, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(=O)/C=C(\O)c2cc(OC)ccc2OC)c1
InChIKey: LOFOBAYNJZEHOX-WJDWOHSUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.39, ALogP 2.83, HBA 7, HBD 2, PSA 103.32, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc1O
InChIKey: LXJSPKUGVCEPPS-FSJBWODESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.51, ALogP 3.86, HBA 7, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1sccc1C
InChIKey: FVHSLMNLIWDGMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.35, ALogP 3.13, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CC(=C/c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XWWGCOKYCHJQCX-HPBPSMLHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.49, ALogP 2.05, HBA 9, HBD 1, PSA 88, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)c1
InChIKey: NBDFCTWILRCDQF-YBFXNURJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.77, ALogP 4.15, HBA 6, HBD 1, PSA 93.31, QED 0.32
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1C
InChIKey: GZDXQLGJOMHQAV-VLGSPTGOSA-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 362.48, ALogP 2.39, HBA 6, HBD 1, PSA 85.56, QED 0.89
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)c(C)c1
InChIKey: GWBMSZQBAITKJR-MNUZTDEHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.37, ALogP 3.48, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)cc1/C=N/NC(=O)c1cccs1
InChIKey: GGNQKKYCIYZFTO-LICLKQGHSA-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 310.38, ALogP 3.01, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(N)cc1
InChIKey: LYFFIFREZKAHKB-QRQIAZFYSA-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 379.47, ALogP 5.23, HBA 5, HBD 2, PSA 76.19, QED 0.28
Compound (SMILES): CC(C)NC(=S)N/N=C/C1=CCC2CC1C2(C)C
InChIKey: CFIYJXLBYHAXKF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 265.43, ALogP 2.84, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIKey: SSPKLOFTNFMKQG-QOYUCDMASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.51, ALogP 4.78, HBA 7, HBD 2, PSA 98.58, QED 0.32
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: PFUIZHAZQWAOBU-ATJXCDBQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 510.02, ALogP 3.52, HBA 8, HBD 1, PSA 120.82, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)ccc1O
InChIKey: ZSKYGIIYJFBODE-CAOOACKPSA-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 317.3, ALogP 0.76, HBA 6, HBD 3, PSA 113.16, QED 0.43
Compound (SMILES): CCc1ccccc1/N=C1/SCC(=O)N1C
InChIKey: XTZJIJAXSOYBGD-OUKQBFOZSA-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 234.32, ALogP 2.44, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1cccs1
InChIKey: KZHKTDMMHHLVCE-OVCLIPMQSA-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 252.29, ALogP 3.86, HBA 3, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): C/C(=N/NC(=O)c1cn(-c2cccc(C)n2)cn1)c1ccc(C)cc1
InChIKey: FKAPDOSZPPISFV-JCMHNJIXSA-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 333.4, ALogP 3.04, HBA 5, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: PZOIITKXNSPDLC-PCLIKHOPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.44, ALogP 4.95, HBA 7, HBD 1, PSA 106.2, QED 0.27
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\c1ccc(Cl)cc1
InChIKey: BQFSPZWMEVVSOB-MMMFIMJISA-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 369.83, ALogP 3.9, HBA 4, HBD 1, PSA 61.77, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIKey: VDATZBGSCQQICH-CAOOACKPSA-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.3, ALogP 1.78, HBA 7, HBD 2, PSA 126.95, QED 0.49
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)cc1)N1CCOCC1
InChIKey: MNHGSIUSDLWUBY-NTEUORMPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.78, ALogP 1.88, HBA 3, HBD 1, PSA 36.86, QED 0.51
Compound (SMILES): COC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OC)c1
InChIKey: TWKOYTVMMOZMMF-UDWIEESQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.88, ALogP 4.21, HBA 6, HBD 1, PSA 69.15, QED 0.31
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1cccs1)c1cccc(Cl)c1Cl
InChIKey: ZHKLRMPAMKGNCM-CAOOACKPSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.32, ALogP 2.97, HBA 5, HBD 1, PSA 78.84, QED 0.59
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(C(C)(C)C)cc1
InChIKey: XZLUIHDURLKKNN-MHWRWJLKSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 263.41, ALogP 2.8, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CC(C)(C)/C(O)=C\C(=N)/C=C/c1ccccc1
InChIKey: PLBMIKOKZIVIMR-NKEVBBODSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 229.32, ALogP 4.21, HBA 2, HBD 2, PSA 44.08, QED 0.59
Compound (SMILES): COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: SAWTYOQXLPBJAJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 520.36, ALogP 4.26, HBA 7, HBD 1, PSA 120.13, QED 0.26
Compound (SMILES): Cc1ccc2nc(NCc3ccccc3)c(/C=N/Cc3ccccc3)c(=O)n2c1
InChIKey: BQBPLVHLUDVKBR-PCLIKHOPSA-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 382.47, ALogP 4.23, HBA 5, HBD 1, PSA 58.76, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)O/N=C1/CCCc2c1ccc(OC)c2[N+](=O)[O-]
InChIKey: FEZNMZZCAVNZQH-HKWRFOASSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.36, ALogP 3.51, HBA 7, HBD 0, PSA 100.26, QED 0.45
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccc(C)cc1
InChIKey: JJFXFYXVKYVMGR-VDWIOVNSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 344.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.37, ALogP 2.44, HBA 8, HBD 2, PSA 111.47, QED 0.38
Compound (SMILES): COc1ccc(/C=N/n2c(C)nnc2C)c(OC)c1OC
InChIKey: SDLGOGDLXMMPSF-OVCLIPMQSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.32, ALogP 1.8, HBA 7, HBD 0, PSA 70.76, QED 0.79
Compound (SMILES): C/C(=N\N=c1/sc2ccccc2n1C)c1ccccn1
InChIKey: GNSNNRDISOSMCP-YKCMSPLYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.37, ALogP 2.96, HBA 5, HBD 0, PSA 42.54, QED 0.53
Compound (SMILES): CC1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: JLEITFULSIRKPA-BJMVGYQFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.32, ALogP 1.69, HBA 5, HBD 1, PSA 53.82, QED 0.63
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccn2)c1
InChIKey: HMHKILCAAYJLPV-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.34, ALogP 2.1, HBA 4, HBD 3, PSA 86.61, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CC/C2=N\OC(=O)c1cccc(C)c1
InChIKey: PVQCJIYGGABACM-HTXNQAPBSA-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 295.34, ALogP 3.51, HBA 4, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(/N=C/c3cccs3)CC2)cc1
InChIKey: ZDMNQXLQXUYJDX-GHRIWEEISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.42, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccccn2)c1
InChIKey: ZSURWDPNKHXGIP-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1
InChIKey: YNWHVTYIJQEYIQ-AFUMVMLFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.45, ALogP 2.25, HBA 7, HBD 3, PSA 130.1, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GQLFHUGCTQKRQK-JUYFWRJUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 601.56, ALogP 0.28, HBA 16, HBD 0, PSA 197.85, QED 0.1
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2c(C)cccc2C)cc1
InChIKey: NSINCHFAESMSSV-RCCKNPSSSA-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.48, ALogP 4.22, HBA 3, HBD 2, PSA 45.65, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: BHXMPTXKOCFDDC-GZTJUZNOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.28, ALogP 2.83, HBA 4, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1Sc1ccc(Cl)cc1
InChIKey: RIHNDAULZBHZKY-BHGWPJFGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.85, ALogP 5.43, HBA 6, HBD 0, PSA 56.48, QED 0.3
Compound (SMILES): COc1c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1[N+](=O)[O-]
InChIKey: IUDQATIVRFMJIB-PXLXIMEGSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.51, ALogP 3.22, HBA 10, HBD 1, PSA 121.91, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc(O)cc1
InChIKey: DZVXLHBNNBVIPZ-RIYZIHGNSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 229.24, ALogP 1.48, HBA 3, HBD 3, PSA 77.48, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)[nH]n1
InChIKey: SRUUKOOSZFFAEC-DJKKODMXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.79, ALogP 3.7, HBA 4, HBD 2, PSA 83.28, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/NC(=O)c3c(C)nc4cc(C)ccn34)o2)cc1
InChIKey: SFJYVDNHKHTGKN-MZJWZYIUSA-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 472.51, ALogP 2.87, HBA 7, HBD 3, PSA 130.1, QED 0.23
Compound (SMILES): O=C(C/C=N/OCc1ccccc1F)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: ZDLXZQRPOYJVSL-AUEPDCJTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.85, ALogP 5.38, HBA 5, HBD 0, PSA 51.55, QED 0.31
Compound (SMILES): CC(=O)Nc1c(NCC(C)C)c2ccccc2oc1=O
InChIKey: PLSVEWYLUAVOER-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 2.82, HBA 4, HBD 2, PSA 71.34, QED 0.84
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3F)nc(-c3ccccc3)c2c1
InChIKey: MCRHAWAHRVOUOI-ZVHZXABRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.4, ALogP 5.19, HBA 4, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)cc1
InChIKey: LFTDFNLYZLDCJH-YBFXNURJSA-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 353.77, ALogP 4.15, HBA 6, HBD 1, PSA 93.31, QED 0.32
Compound (SMILES): CC(C)c1ccc(/C=C2\CC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: KVIWVTPHLAEZCT-CUDQDEBJSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): CC(NC(=O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2Br)cc1)c1ccccc1
InChIKey: ZIEYIOCBZGEYMT-JFLMPSFJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 523.39, ALogP 3.79, HBA 5, HBD 3, PSA 108.89, QED 0.24
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(C(C)C)cc1
InChIKey: GDYPXRJCDWSIJK-QGOAFFKASA-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 253.35, ALogP 4.04, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N
InChIKey: PKNSWMQXHXFPHY-MFKUBSTISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 4.33, HBA 4, HBD 0, PSA 57.21, QED 0.41
Compound (SMILES): CCCCC(=O)N/N=C(C)/C=C/c1ccccc1F
InChIKey: DAOSNPCWFXBBEQ-SXSSDGSKSA-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 262.33, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): CCC12CN3CCN(CC(C3)/C1=N\O)C2
InChIKey: WNKLFGSHMFKUDT-ZRDIBKRKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.29, ALogP 0.47, HBA 4, HBD 1, PSA 39.07, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: BRMYNNUFXFURIT-GZTJUZNOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.3, ALogP 2.57, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-WZPIMRLYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c1
InChIKey: CQAZDAVDFAYGFS-XDHOZWIPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.4, ALogP 4.18, HBA 5, HBD 2, PSA 92.7, QED 0.3