lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O
InChIKey: GKLQFLINJRNJOX-PCLIKHOPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.47, ALogP 3.82, HBA 5, HBD 2, PSA 59.3, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccc(O)cc1O
InChIKey: CEZFJYJQIFRFBR-VULFUBBASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.42, ALogP 3.86, HBA 6, HBD 3, PSA 107.7, QED 0.36
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: LJWUIXMRDMSGFT-KTZMUZOWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.37, ALogP 3.84, HBA 8, HBD 2, PSA 124.26, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: WCQWKYOHCHYXTQ-LICLKQGHSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 82.17, QED 0.51
Compound (SMILES): Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12
InChIKey: DBHUVHSADUHVTP-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): CCc1nnc(N/N=C/c2ccccc2F)n1N.Cl
InChIKey: ZWPXNMRDLGPTCX-FJUODKGNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.26, ALogP 1.14, HBA 6, HBD 2, PSA 81.12, QED 0.48
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCO3)ccc1Cl
InChIKey: YASVCSIUJMAYMV-REZTVBANSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 318.72, ALogP 3.21, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(C/C=N/OCc1ccc(F)cc1Cl)c1cnc(-c2ccccc2)s1
InChIKey: VWIHTOXTIOGLND-NUGSKGIGSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.85, ALogP 5.38, HBA 5, HBD 0, PSA 51.55, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=S)SCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIKey: CMIXUZVPVQMZSS-UUYOSTAYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.62, ALogP 3.46, HBA 6, HBD 1, PSA 65.01, QED 0.33
Compound (SMILES): Fc1ccc(CO/N=C/C2=C(Cl)c3ccccc3CC2)cc1
InChIKey: FRQLUQOXNGOXFP-SRZZPIQSSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 13452 nM (pChEMBL 4.869999885559082)
Descriptors: MW 315.78, ALogP 4.92, HBA 2, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C/c1ccc(Cl)cc1
InChIKey: LYBUTWOQULQQLO-ZVBGSRNCSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.73, ALogP 4.75, HBA 4, HBD 1, PSA 50.17, QED 0.55
Compound (SMILES): COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1O
InChIKey: RGYUPWNJJSKIQV-PXLXIMEGSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.4, ALogP 4.44, HBA 4, HBD 1, PSA 45.06, QED 0.54
Compound (SMILES): CCOC(=O)C(/C=N/c1ccc(-c2ccco2)c(Cl)c1)=C(/O)OCC
InChIKey: APRQYWKEGILSGG-NPJMCGLPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.8, ALogP 4.67, HBA 6, HBD 1, PSA 81.26, QED 0.33
Compound (SMILES): COc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: JAJHGXPHZRGSGC-GIDUJCDVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.31, ALogP -0.35, HBA 11, HBD 1, PSA 153.41, QED 0.47
Compound (SMILES): COc1ccc(/C=N/n2c(N)nc3ccccc32)cc1OC
InChIKey: FNHJFFIDPOCPBP-VCHYOVAHSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.33, ALogP 2.52, HBA 6, HBD 1, PSA 74.66, QED 0.75
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccccc2F)CC1
InChIKey: YUSAJDBVBQOUKC-WGOQTCKBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.5, ALogP 2.81, HBA 8, HBD 1, PSA 117.1, QED 0.32
Compound (SMILES): Cn1c(/N=C/c2c(O)ccc3ccccc23)nc2ccccc21
InChIKey: RVIQFZNHDLEALN-UDWIEESQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.35, ALogP 4.18, HBA 4, HBD 1, PSA 50.41, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)c(/C=N/Nc2ccccc2)n(C)c1C
InChIKey: SLVSXPGULVQAJS-WOJGMQOQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 3.26, HBA 5, HBD 1, PSA 55.62, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIKey: HXJQHCKHKPZXKV-UFFVCSGVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.36, ALogP 2.75, HBA 9, HBD 1, PSA 86.21, QED 0.36
Compound (SMILES): C/C(=N\N1C(=O)CSC1=S)c1ccc(Br)cc1
InChIKey: AEQPPMPJHWBKQA-NTUHNPAUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.24, ALogP 3.03, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Nc2nonc2N)cc1
InChIKey: CWTWQRUUBOIIFY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 1.65, HBA 7, HBD 3, PSA 121.67, QED 0.55
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1cccc(Cl)c1Cl
InChIKey: XFYVOYOPZLODBG-FRKPEAEDSA-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  95710 nM (pChEMBL 4.019000053405762)
Descriptors: MW 339.21, ALogP 4.02, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccncc1
InChIKey: IWHLRVXYIQNBNG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 2.28, HBA 5, HBD 2, PSA 86.69, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2ccc3c(c2)C2C=CCC2C(c2ccccc2)N3)cc1
InChIKey: JIUOFWOOWFTSGM-UXHLAJHPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.54, ALogP 5.68, HBA 4, HBD 2, PSA 62.72, QED 0.31
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccco3)cc2)n1
InChIKey: OPIROVBATLFXMB-RGVLZGJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 3.74, HBA 6, HBD 1, PSA 80.38, QED 0.31
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)n1
InChIKey: CFQFIYNZSAIIJX-OMCISZLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.2, ALogP 2.03, HBA 7, HBD 2, PSA 122.65, QED 0.45
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1
InChIKey: MIRSINXPRKRHBF-RWEWTDSWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.5, ALogP 4.59, HBA 6, HBD 1, PSA 84.14, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: LFMVSHKKCBLGGM-CPNJWEJPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.44, ALogP 3.37, HBA 5, HBD 1, PSA 49.63, QED 0.57
Compound (SMILES): Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: XYTTUUGZACDZAR-NKFKGCMQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): C/C(=N\c1cccc(C)c1)c1sc2ccccc2c1O
InChIKey: WDGGDHCOGSHKMB-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.38, ALogP 5.06, HBA 3, HBD 1, PSA 32.59, QED 0.65
Compound (SMILES): C/C(=N\OCc1ccc(C)cc1)c1ccc(CC#N)s1
InChIKey: XEFIPCJRQFFIAD-QGOAFFKASA-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 284.38, ALogP 4.06, HBA 4, HBD 0, PSA 45.38, QED 0.61
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1
InChIKey: QWFOKHKZEGBJHS-HMMYKYKNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.4, ALogP 3.36, HBA 3, HBD 2, PSA 44.62, QED 0.42
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)cc3O)c2c1
InChIKey: KYNYLWHOTVLRFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.34
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O
InChIKey: NPYSSQZXRXNSQT-UITAMQMPSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55952 nM (pChEMBL 4.251999855041504)
Descriptors: MW 265.36, ALogP 2.5, HBA 4, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cn1
InChIKey: DWNYOOQOOHMTDY-AFUMVMLFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.44, ALogP 4.16, HBA 4, HBD 1, PSA 59.28, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/n3c(C)nc4ccccc4c3=O)c2O)cc1
InChIKey: CORYOKCOEAMUFL-WSDLNYQXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.42, ALogP 3.1, HBA 7, HBD 1, PSA 85.3, QED 0.56
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1
InChIKey: SCIAMNQLJKDEMQ-BUVRLJJBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.88, ALogP 5.5, HBA 4, HBD 0, PSA 37.97, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3ccncc3)c3ccccc3n2)cc1
InChIKey: ZPFXHTBDRLJLTR-OEAKJJBVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1sc(Nc2ccc(C)cc2)nc1O
InChIKey: AVNFHYUYYYGJPT-WJDWOHSUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.44, ALogP 5.55, HBA 5, HBD 2, PSA 57.51, QED 0.65
Compound (SMILES): COc1ccc(N/N=C(C)/C(=N/O)C(=O)Nc2ccccc2)cc1
InChIKey: BPGGDJJSBCFUIK-VUSHSRTPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.36, ALogP 2.95, HBA 6, HBD 3, PSA 95.31, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(Cl)c1Cl
InChIKey: KGTDEFNGEJUMEB-GHRIWEEISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 9991 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 4.8, HBA 5, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1ccncc1
InChIKey: STSPGLJKGBDFQP-LICLKQGHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.36, ALogP 3.12, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1
InChIKey: BMOQFLLXUWAROU-NJNXFGOHSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.57, ALogP 3.54, HBA 5, HBD 1, PSA 109.74, QED 0.6
Compound (SMILES): COC(=O)/C=C1\SC(N/N=C/CC(=O)OC)=NC1=O
InChIKey: FUYNFXLIJKZQQX-VWXLBWAMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.28, ALogP -0.19, HBA 8, HBD 1, PSA 106.42, QED 0.33
Compound (SMILES): O=C(Cc1cccs1)N/N=C\c1ccc([N+](=O)[O-])s1
InChIKey: XLLTZUJBTCNJIF-GHXNOFRVSA-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 295.35, ALogP 2.41, HBA 6, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)ccc2O)nc1
InChIKey: TTWZJDNIQROKQZ-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.45, ALogP 2.27, HBA 7, HBD 2, PSA 104.12, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(/N=C(/C2=C(O)c3ccccc3C2=O)c2ccccc2)cc1
InChIKey: NKHHKGLMQNFYCY-XTCLZLMSSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 4.93, HBA 4, HBD 2, PSA 78.76, QED 0.63
Compound (SMILES): COc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: KIZFMCMRXXHNJT-XDHOZWIPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.32, ALogP 4.3, HBA 3, HBD 1, PSA 41.82, QED 0.72
Compound (SMILES): Cc1ccccc1-n1c(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)nnc1-c1ccncc1
InChIKey: NIEVELUOOLCEPO-PYCFMQQDSA-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 465.54, ALogP 5.1, HBA 8, HBD 2, PSA 116.3, QED 0.2
Compound (SMILES): Cc1cc(C)c(COCc2cc(/C=N/O)c(C)cc2C)cc1/C=N/O
InChIKey: CRYCJHITCIBMRL-VGENTYGXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.42, ALogP 4.25, HBA 5, HBD 2, PSA 74.41, QED 0.47
Compound (SMILES): CCC(C)/C(C)=N/NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1
InChIKey: HFEXZRLJBODHGB-XQNSMLJCSA-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 372.9, ALogP 5.38, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): COc1cccc2cccc(/C=N/n3cnnc3)c12
InChIKey: VKTUBPXTETXFHM-CAOOACKPSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69541 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 252.28, ALogP 2.32, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)o1
InChIKey: VGTLCPZHPWINDD-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.26, ALogP 3.3, HBA 5, HBD 1, PSA 85.38, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(OC)c1
InChIKey: FRSZDEKUTBYYIR-AFUMVMLFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.88, ALogP 4.37, HBA 5, HBD 2, PSA 89.02, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccccn2)o1
InChIKey: BUINOYVDIGSHRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.33, ALogP 2.41, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c(O)c1
InChIKey: JPHGCTKXUXOBSS-WSDLNYQXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.37, ALogP 3.55, HBA 7, HBD 3, PSA 103.52, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Br
InChIKey: MBOYDUZSCSNUQL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.12, ALogP 1.84, HBA 5, HBD 2, PSA 113.28, QED 0.5
Compound (SMILES): CCOc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1
InChIKey: JJXLKTYTTANDSW-BZZOAKBMSA-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 408.45, ALogP 3.68, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): N#C/C(=C(\O)Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: SVQHEDPZMDBTSL-FOWTUZBSSA-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 310.74, ALogP 4.08, HBA 4, HBD 3, PSA 84.73, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(O)cc1
InChIKey: YITUTHOOEGLGOT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.37, ALogP 1.99, HBA 5, HBD 2, PSA 74.16, QED 0.67
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=N/c1ncccn1
InChIKey: VOKIKTVSIRYUOM-CAOOACKPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.24, ALogP 2.04, HBA 6, HBD 1, PSA 88.58, QED 0.57
Compound (SMILES): CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: KCEKHRFTPRTHOT-RQZCQDPDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.22, ALogP 2.06, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1
InChIKey: IAHSRJQCARUBRI-ZMOGYAJESA-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 388.42, ALogP 5.23, HBA 6, HBD 2, PSA 88.08, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1cccnc1
InChIKey: IMMIMBZRWLQRDQ-MEFGMAGPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.48, ALogP 2, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: MHUOAYOZMGSCLN-LROCIMMESA-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 377.24, ALogP 2.43, HBA 4, HBD 2, PSA 82.92, QED 0.59
Compound (SMILES): O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: DZNFKQMOUAEDRF-CXUHLZMHSA-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 261.71, ALogP 3.73, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): CNC(=S)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: KLONKKLSBDSLRJ-YIXHJXPBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.07, ALogP 2.35, HBA 3, HBD 3, PSA 56.65, QED 0.43
Compound (SMILES): COC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIKey: ITFKJUUVKOMWNW-NYYWCZLTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.08, ALogP 1.75, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/N=C(/Nc2ccccn2)c2ccccn2)ccc1O
InChIKey: TVNOYDJNDJHVSN-CIAFOILYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.35, ALogP 2.98, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): CCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: HYMFXVNMIAPJKO-HYARGMPZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.44, ALogP 3.74, HBA 6, HBD 2, PSA 101.98, QED 0.47
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: KWFQXVIKEVLOST-LICLKQGHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O
InChIKey: VGQROOFMJFFLIS-CIAFOILYSA-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  20030 nM (pChEMBL 4.697999954223633)
Descriptors: MW 287.36, ALogP 4.7, HBA 2, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-WOFUFUJRSA-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 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): O=S(=O)(N/N=C\c1cccn1-c1ccccc1)c1ccc2ccccc2c1
InChIKey: MMXUPWAHEKPSNQ-JWGURIENSA-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 375.45, ALogP 3.94, HBA 4, HBD 1, PSA 63.46, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIKey: WSGKMUULFPGWHV-LGJNPRDNSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.44, ALogP 3.77, HBA 6, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): Nc1cc(Cl)nc(N/N=C/c2ccccc2[N+](=O)[O-])n1
InChIKey: LUKAPZZRMFXHBT-MKMNVTDBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.69, ALogP 2.07, HBA 7, HBD 2, PSA 119.33, QED 0.39
Compound (SMILES): C/C=C/C=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: PVPIOKBCVMUZJN-XHAYDFHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 436.33, ALogP 3.32, HBA 4, HBD 1, PSA 78.84, QED 0.53
Compound (SMILES): Cc1cs/c(=N\N=C\c2ccccc2)n1Cc1ccco1
InChIKey: XFOPZIQYPITAGT-IUMGADTDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.38, ALogP 3.43, HBA 5, HBD 0, PSA 42.79, QED 0.54
Compound (SMILES): CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2
InChIKey: MKORWELFCGDNJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 3.45, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: DQKPHLGVAIUODJ-XSFVSMFZSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 4255 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: BWYOVQFSHQJYFQ-FSJBWODESA-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  68830 nM (pChEMBL 4.1620001792907715)
Descriptors: MW 438.51, ALogP 2.73, HBA 9, HBD 4, PSA 124.66, QED 0.17
Compound (SMILES): CCOC(=O)C/C(C)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: CIZLWKCSMUFYNC-BOPFTXTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.39, ALogP 3.55, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): O=C(O)COc1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: ZPAMCJBQBJYJMO-VCHYOVAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 360.44, ALogP 2.96, HBA 7, HBD 2, PSA 89.6, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: BKHVHXZYQFWWFF-HAVVHWLPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 489.62, ALogP 1.86, HBA 7, HBD 2, PSA 95.5, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1
InChIKey: HYPZVKZERUOBFB-VIZOYTHASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): CO/C(O)=C(\C=N\c1cccc2ccccc12)[N+](=O)[O-]
InChIKey: KEDGGWMGBUFHMV-FYXBLBNSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.26, ALogP 3.19, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cc2cc(C)ccc2nc1O
InChIKey: UWKCHHNMDMXHHQ-CAPFRKAQSA-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 382.42, ALogP 3.67, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl
InChIKey: GUERAMKHLWQIEJ-SJDTYFKWSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 271.39, ALogP 3.86, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCCCC3)o1
InChIKey: LKJHUYQTJNIIFZ-VCHYOVAHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.38, ALogP 4.54, HBA 4, HBD 0, PSA 49.29, QED 0.6
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: GUZWKTOEQLXTFI-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.41, ALogP 2.78, HBA 5, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Oc1nc(N/N=C/c2ccccc2)nc2ccccc12
InChIKey: RDXHDAKGBGQKFC-MHWRWJLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.29, ALogP 2.78, HBA 5, HBD 2, PSA 70.4, QED 0.56
Compound (SMILES): C=C(C)CNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: XFHNOWZSTIYADC-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.84, ALogP 3.17, HBA 3, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O
InChIKey: LTLSMCTUUZSNMM-LNKIKWGQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.27, ALogP 0.05, HBA 9, HBD 2, PSA 144.77, QED 0.43
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1F)c1cc(O)ccc1O2
InChIKey: LVDPHUNEBVLPFQ-NCELDCMTSA-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 442.52, ALogP 3.39, HBA 5, HBD 3, PSA 86.19, QED 0.49