lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)CC1
InChIKey: UQGKGDXIWTUHBK-QOCHGBHMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.55, ALogP 4.43, HBA 7, HBD 1, PSA 72.62, QED 0.46
Compound (SMILES): CCOC(=O)C1C(=O)C2=C(CC1c1ccco1)N=C(C)/C(=C(/O)OCC)C2c1ccccn1
InChIKey: XDAFKSZINLEXBS-LYBHJNIJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.49, ALogP 4.23, HBA 8, HBD 1, PSA 111.22, QED 0.4
Compound (SMILES): COc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc1
InChIKey: QHNQUIVKUHGULQ-RELWKKBWSA-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 332.4, ALogP 4.36, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: HKWZBHJLUFDHNB-FMIVXFBMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.31, ALogP 3.61, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)cc1
InChIKey: BXAWWNQTJCHRQN-BYNJWEBRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3898.07 nM (pChEMBL 5.409999847412109)
Descriptors: MW 465.47, ALogP 3.22, HBA 8, HBD 0, PSA 114.89, QED 0.38
Compound (SMILES): O/N=C(\c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl
InChIKey: VZCLLMDAMDVQMG-SRZZPIQSSA-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 369.56, ALogP 5.29, HBA 3, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)CNc1ccc2ccccc2c1
InChIKey: NJGJNLYYIRGPDT-QIHXSDHKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.39, ALogP 4.05, HBA 4, HBD 2, PSA 66.63, QED 0.53
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccc(O)cc1
InChIKey: GGWJWAOBDVZNFO-BMRADRMJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 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: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.41, ALogP 3.95, HBA 6, HBD 1, PSA 103.06, QED 0.35
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: XQCZTMMCDAQFHS-MXAYSNPKSA-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 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: 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 = 56234.1 nM (pChEMBL 4.25)
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.84, ALogP 4.41, HBA 4, HBD 2, PSA 66.99, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: NZDGXEGEQNJOKW-VULFUBBASA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.46, ALogP 4.04, HBA 7, HBD 1, PSA 86.97, QED 0.36
Compound (SMILES): Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: VGOYOZSCGMVEJZ-CPNJWEJPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.8, ALogP 3.62, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccco1
InChIKey: VYBFJJVNLXJOHE-APWRIFTPSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: AJYFTNFDVQCBIS-WYMPLXKRSA-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 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): CC(/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1)=C\c1ccco1
InChIKey: XYMITIKKJQDUCP-VRMGELTQSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.58, ALogP 4.72, HBA 8, HBD 1, PSA 80.38, QED 0.3
Compound (SMILES): CCOc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: JIZJRSNIKWMADT-UFFVCSGVSA-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 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.52, ALogP 3.92, HBA 3, HBD 2, PSA 39.66, QED 0.45
Compound (SMILES): COc1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1OC
InChIKey: ZMLHNRUGPKTJLE-AQTBWJFISA-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 335.36, ALogP 3.54, HBA 6, HBD 1, PSA 80.3, QED 0.58
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccccn1
InChIKey: DVKPORJNYNDWEZ-LICLKQGHSA-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 250.31, ALogP 3.32, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc3c(s2)CCCC3)c1O
InChIKey: OGUDLMSRWCHDFY-UFWORHAWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.42, ALogP 2.29, HBA 6, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIKey: NLZRIDQQYQHPRR-OPEKNORGSA-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 436.82, ALogP 5.28, HBA 6, HBD 1, PSA 68.63, QED 0.42
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: YHJFTYBQHULFEO-MRCUWXFGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.46, ALogP 2.64, HBA 8, HBD 0, PSA 88.35, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIKey: SSPNMTUZBSDUBV-ZVBGSRNCSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17796 nM (pChEMBL 4.75)
Descriptors: MW 435.28, ALogP 2.79, HBA 5, HBD 3, PSA 115.04, QED 0.46
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1
InChIKey: USFRPEBGTWEWGP-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.9, ALogP 4.5, HBA 7, HBD 0, PSA 70.12, QED 0.43
Compound (SMILES): CCCCC/N=C\c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: URKDTOYPAAPWEP-WQRHYEAKSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 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: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.39, ALogP 4.81, HBA 7, HBD 1, PSA 76.44, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1
InChIKey: CQVPZKJPQNVULX-CIAFOILYSA-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 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: FTSQGEWZFGNMEQ-CXUHLZMHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.36, ALogP 4.16, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1sccc1C
InChIKey: FVHSLMNLIWDGMY-OQLLNIDSSA-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 258.35, ALogP 3.13, HBA 3, HBD 1, PSA 41.46, QED 0.67
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: 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 353.77, ALogP 4.15, HBA 6, HBD 1, PSA 93.31, QED 0.32
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)c(C)c1
InChIKey: GWBMSZQBAITKJR-MNUZTDEHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 3.48, HBA 4, HBD 1, PSA 63.83, QED 0.66
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.47, ALogP 5.23, HBA 5, HBD 2, PSA 76.19, QED 0.28
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: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 510.02, ALogP 3.52, HBA 8, HBD 1, PSA 120.82, QED 0.41
Compound (SMILES): C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: PZOIITKXNSPDLC-PCLIKHOPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.44, ALogP 4.95, HBA 7, HBD 1, PSA 106.2, QED 0.27
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIKey: VDATZBGSCQQICH-CAOOACKPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: 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 283.78, ALogP 1.88, HBA 3, HBD 1, PSA 36.86, QED 0.51
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.34, ALogP 2.1, HBA 4, HBD 3, PSA 86.61, QED 0.46
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3F)nc(-c3ccccc3)c2c1
InChIKey: MCRHAWAHRVOUOI-ZVHZXABRSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 356.4, ALogP 5.19, HBA 4, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): CC(C)c1ccc(/C=C2\CC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: KVIWVTPHLAEZCT-CUDQDEBJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N
InChIKey: PKNSWMQXHXFPHY-MFKUBSTISA-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 353.43, ALogP 4.33, HBA 4, HBD 0, PSA 57.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-WZPIMRLYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): COc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccccc1
InChIKey: GXMQVHBXYDODHC-YBFXNURJSA-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 354.44, ALogP 3.35, HBA 7, HBD 1, PSA 61.53, QED 0.54
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C(=O)c2ccc(OC)cc2)cc1
InChIKey: YOJUENDZNPYIBZ-HQPXJFEFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 580.67, ALogP 6.43, HBA 8, HBD 0, PSA 85.19, QED 0.22
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: OEXIUQJDPBPGDT-WQEBFIPHSA-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 481.45, ALogP 3.19, HBA 9, HBD 3, PSA 177.07, QED 0.19
Compound (SMILES): COc1ccc(/C=N/Nc2nncc3ccccc23)c(OC)c1
InChIKey: PGOFUKVCMMBRQA-YBFXNURJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.34, ALogP 3.09, HBA 6, HBD 1, PSA 68.63, QED 0.58
Compound (SMILES): CSCCC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIKey: NBXSYKFEHWPSFM-CYVLTUHYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92449 nM (pChEMBL 4.033999919891357)
Descriptors: MW 418.48, ALogP 3.77, HBA 6, HBD 2, PSA 110.08, QED 0.36
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1
InChIKey: GOJBOTXFJSHHLA-RQZCQDPDSA-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 291.73, ALogP 3.74, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: DPLOYQNHJURRKD-OBGWFSINSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 3.45, HBA 5, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): COC(=O)c1cc(Br)ccc1-c1ccc(/C=N/n2nnnc2N)o1
InChIKey: RLRMMAQSZVIICE-REZTVBANSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.19, ALogP 1.95, HBA 9, HBD 1, PSA 121.42, QED 0.53
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccccc2)s1
InChIKey: OSHFXNMYWNMAMI-MRCUWXFGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.42, ALogP 2.71, HBA 8, HBD 0, PSA 79.12, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)c2cc3ccccc3o2)o1
InChIKey: XPTCAERUJHIROD-YDZHTSKRSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.38, ALogP 4.24, HBA 6, HBD 1, PSA 94.04, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1
InChIKey: KCNVABCHNAWYPA-QOCHGBHMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21
InChIKey: JRVBSVVWLCMZAI-DQSJHHFOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 551.65, ALogP 3.37, HBA 8, HBD 0, PSA 107.27, QED 0.34
Compound (SMILES): Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: MHKCQMPQYINNOE-ZMOGYAJESA-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 402.46, ALogP 3.7, HBA 7, HBD 2, PSA 111.33, QED 0.51
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/C1=C(O)c2ccccc2CC1
InChIKey: YVQWRSIXCPHLGE-YBFXNURJSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.34, ALogP 4.52, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): Br.O=C(/N=c1\nc2ccccn2s1)c1ccccc1
InChIKey: JKCXNLLPBZUAIB-GVYCEHEKSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.3, ALogP 2.14, HBA 4, HBD 0, PSA 46.73, QED 0.67
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: NGFWSSLLFGYAJC-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.48, ALogP 3.53, HBA 8, HBD 1, PSA 137.2, QED 0.22
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: RLMSKOKRNYGMRY-DHRITJCHSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.5, ALogP 4.09, HBA 8, HBD 1, PSA 116.37, QED 0.42
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C=C2C)cc(OC)c1OC
InChIKey: SCOWMESNGFMXFR-QGOAFFKASA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: RXXNCEAUEXFOIA-BSYVCWPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.59, ALogP 5.59, HBA 7, HBD 1, PSA 68.12, QED 0.45
Compound (SMILES): CN(C)/C=C(\C=N\OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXJMTWDBKRIUPT-KTNWWYKBSA-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 461.18, ALogP 5.89, HBA 4, HBD 1, PSA 53.93, QED 0.32
Compound (SMILES): C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O
InChIKey: QTDZSUZTZNHIEH-VXLYETTFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.77, ALogP 5.44, HBA 4, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: RGULDAYTKBWPKZ-KGENOOAVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.46, ALogP 2.93, HBA 5, HBD 1, PSA 91.98, QED 0.49
Compound (SMILES): O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)C1COc2cc3ccccc3cc2O1
InChIKey: SRULHOCCOJPFSY-AWQROVDWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.41, ALogP 3.52, HBA 6, HBD 1, PSA 78.38, QED 0.53
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccccc1O
InChIKey: PLTOYFFUSQVNND-SAPNQHFASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 2.47, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): CCC(/N=c1\cc(-c2ccc(OC)cc2)oc2ccc(C)cc12)C(=O)O
InChIKey: ONIINDPDHIFBGG-RELWKKBWSA-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 351.4, ALogP 4.18, HBA 4, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1
InChIKey: ITWOPFOSIWSCID-ZDLGFXPLSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.87, ALogP 5.36, HBA 5, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/O)cc2)cc1
InChIKey: YZTLIJZLYKZLKA-MHWRWJLKSA-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 241.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2ccccc2)[nH]n1
InChIKey: IUEHGLJVLDJRIE-LSHDLFTRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): COc1cccc(/C=N/c2ccccc2C(=O)Nc2nccs2)c1OC
InChIKey: JJUIOZLROZXLJG-CIAFOILYSA-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 367.43, ALogP 4.16, HBA 6, HBD 1, PSA 72.81, QED 0.66
Compound (SMILES): Oc1ccccc1/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NOZFZTBDJCBXIU-SRZZPIQSSA-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 333.31, ALogP 4.05, HBA 4, HBD 1, PSA 48.19, QED 0.84
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc[nH]1
InChIKey: AYVPZCJGSHVNNA-WOJGMQOQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.31, ALogP 3.4, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1
InChIKey: CQRLKRDHJGNVAM-FYJGNVAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.37, ALogP 3.64, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C(Br)=C/c1ccccc1
InChIKey: ADEAVHOROOIQPD-BMWMMMPHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.25, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: UARZZVDMKFIRSX-DEDYPNTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 4.77, HBA 6, HBD 1, PSA 59.92, QED 0.39
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(Br)cc1F
InChIKey: UXEJJPIVAWIWLF-AWNIVKPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.19, ALogP 2.87, HBA 1, HBD 1, PSA 27.63, QED 0.52
Compound (SMILES): C=CCN1/C(=N\c2cccnc2)SCC1(O)c1ccc(C)cc1
InChIKey: WZTRFZMCHBAZNP-LVZFUZTISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.44, ALogP 3.46, HBA 4, HBD 1, PSA 48.72, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3[nH]c(-c4ccccc4)nc3c2)c1
InChIKey: QXYCWPYEUCWASO-CIAFOILYSA-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 358.36, ALogP 4.59, HBA 5, HBD 2, PSA 104.41, QED 0.32
Compound (SMILES): Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1
InChIKey: WQCATVVBVTULPD-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.32, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): C#CCSC1=C(C#N)C(c2cccs2)/C(=C(/O)OCC)C(C)=N1
InChIKey: ZZJJEPAJRUFUJM-VKAVYKQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.46, ALogP 4.21, HBA 6, HBD 1, PSA 65.61, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1
InChIKey: KEWQTTXJFFTKFZ-OPEKNORGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.47, ALogP 4.62, HBA 7, HBD 2, PSA 84.84, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC(=O)C2C3CCCCC32C)cc(Br)c1O
InChIKey: CSTFGGJEJBVLQF-DJKKODMXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.27, ALogP 3.44, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC1CCCC1)C2c1ccc(N(C)C)cc1
InChIKey: UGBQIZTYNRDNEE-HPNDGRJYSA-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 466.58, ALogP 4.69, HBA 7, HBD 1, PSA 88.43, QED 0.38
Compound (SMILES): CSc1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2Br)cc1
InChIKey: JONNGVVALREZFR-OCKHKDLRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.72, ALogP 4.35, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): CC(=O)O.O=c1/c(=C\c2cccc(O)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12
InChIKey: IJTDKNGLCFAKAP-QMGGKDRNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.47, ALogP 4.34, HBA 5, HBD 1, PSA 54.6, QED 0.49
Compound (SMILES): C/C(=N\O)c1ccc2c3c([nH]c2c1)CCCC3
InChIKey: CDSRKPKYKHCXSQ-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.29, ALogP 3.24, HBA 2, HBD 2, PSA 48.38, QED 0.44
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: ROSPJCSOKYZZKR-GIJQJNRQSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.34, ALogP 4.19, HBA 5, HBD 2, PSA 95.96, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCc2cc(O)[nH]n2)=C(C#N)C1c1cccs1
InChIKey: DEVRXPVQENSXDS-OBGWFSINSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.5, ALogP 4.21, HBA 8, HBD 3, PSA 114.52, QED 0.62
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: LZFQTBHVBSVCPL-LGMDPLHJSA-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 419.47, ALogP 3.44, HBA 9, HBD 2, PSA 125.53, QED 0.28
Compound (SMILES): CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1[N+](=O)[O-]
InChIKey: AKJVZFLOSQWOMV-DEDYPNTBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 347.42, ALogP 2.83, HBA 7, HBD 2, PSA 101.15, QED 0.31