lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIKey: XHBJLYFYSWDNQK-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.5, ALogP 3.29, HBA 6, HBD 2, PSA 104.11, QED 0.52
Compound (SMILES): O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
InChIKey: MVVGMUQMRRBBIF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.49, ALogP 4.74, HBA 3, HBD 2, PSA 77.67, QED 0.44
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-BIWGCHKCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1
InChIKey: JLWVFXZQMVPNFD-CGHJUBPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.48, ALogP 2.46, HBA 5, HBD 2, PSA 114.09, QED 0.71
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1
InChIKey: MDPOIDZODHXWHQ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 3.38, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): COc1cc(C(=S)N(C)C)ccc1O
InChIKey: OIILTCUPAYAPHJ-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.29, ALogP 1.64, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCCC1
InChIKey: WFMJWUJZNIYRFC-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 3.77, HBA 4, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): Oc1ncc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(O)n1
InChIKey: CQDBJWTZUZDJFL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9161 nM (pChEMBL 5.039999961853027)
Descriptors: MW 418.81, ALogP 2.19, HBA 8, HBD 3, PSA 97.64, QED 0.68
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCNCC1
InChIKey: SJFPWWYCPGONOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C\c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChIKey: DEZFNHCVIZBHBI-KHPPLWFESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.55, ALogP 5.4, HBA 8, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): Cc1ccc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: ZLJFWDJUEKBVDO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.52, ALogP 5, HBA 5, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: DDYZMMHMDBXELV-CSKARUKUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.5, ALogP 4.79, HBA 6, HBD 3, PSA 87.39, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)cc1OC
InChIKey: QPIXNQGFLNEWAK-UHFFFAOYSA-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 409.44, ALogP 2.08, HBA 6, HBD 2, PSA 98.66, QED 0.62
Compound (SMILES): COCc1cc(CN2CCCC2)c(O)c2ncccc12
InChIKey: XMPOUVCCDJLNPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 2.68, HBA 4, HBD 1, PSA 45.59, QED 0.93
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc(Cl)cc1
InChIKey: FFIDTKZUDKHDGA-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.7, ALogP 2.09, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: DNDRDADKMPXAOF-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.96, ALogP 3.9, HBA 7, HBD 1, PSA 122.51, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn23)CC1
InChIKey: QYUGHBKOBZKBTM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.57, ALogP 4.58, HBA 7, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: YYOIKJDQMGWVTK-LUOAPIJWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 440.33, ALogP 5.45, HBA 6, HBD 0, PSA 57.23, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(O)c2ncccc2c1
InChIKey: BVBQGQLGXJDKLZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): c1ccc2c(Oc3ccc4c(c3)OCO4)nncc2c1
InChIKey: INIRNOAQZOWXJG-UHFFFAOYSA-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 266.26, ALogP 3.15, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): C=CCN=C(NC#N)SCc1ccccc1
InChIKey: PTHRMPCTWRCNSD-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.32, ALogP 2.53, HBA 3, HBD 1, PSA 48.18, QED 0.28
Compound (SMILES): CCCN=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: MPADXQRDLMSCFA-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.42, ALogP 4.54, HBA 2, HBD 3, PSA 36.42, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3n2)cc1
InChIKey: CSJBQHKLXSKMOH-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 450.8, ALogP 4.6, HBA 6, HBD 1, PSA 81.66, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(Cl)c1
InChIKey: IKFKASUJAPXLKY-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.73, ALogP 3.13, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1C1CCCCC1
InChIKey: DSMQPIRLSPLZJU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.45, ALogP 2.4, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc12
InChIKey: VAJOWDMVRSKNBT-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 96.67, QED 0.4
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: KRCJGMGDULOQEL-CJHNXZANSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.91, ALogP 5.57, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c(=S)[nH]1
InChIKey: HWGBHCRJGXAGEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.18, ALogP 0.74, HBA 2, HBD 2, PSA 48.65, QED 0.52
Compound (SMILES): CC(=O)CC(=O)Nc1ccc2ccccc2c1
InChIKey: SJZXYYGWOBQVKI-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 227.26, ALogP 2.76, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: MSZVFDRSZDHPOT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.31, ALogP 2.08, HBA 6, HBD 1, PSA 87.85, QED 0.53
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccccc1
InChIKey: ALANUUFGKYEMNI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.3, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2F)nc2c1c(C)nn2CCC#N
InChIKey: IEUZNNODZKNDPK-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.4, ALogP 3.64, HBA 7, HBD 0, PSA 90.03, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)NCCN1CCOCC1
InChIKey: GICVUYWOEGQCFG-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP -1.12, HBA 7, HBD 3, PSA 107.81, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccccc3C)cc2)cs1
InChIKey: QCKPNFMTTCKECS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.41, ALogP 4.68, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HOLAOCEGSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O
InChIKey: JFRVIXNRVMZXFB-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 2.3, HBA 5, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(Br)cc2)cc1OC
InChIKey: MZNNRQRZBGYIET-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.27, ALogP 4.91, HBA 4, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): O=C(CSc1nnc2ccccn12)c1ccccc1
InChIKey: SJTGXXJHHAEOCA-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.33, ALogP 2.7, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): CC1CCN(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)CC1
InChIKey: WPTHXJFCZWEYKV-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 3.63, HBA 4, HBD 0, PSA 46.09, QED 0.79
Compound (SMILES): O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21
InChIKey: XGNIWAINDZATCD-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 3.72, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIKey: WZJHZISTFSEUOM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.53, ALogP 3.1, HBA 4, HBD 2, PSA 46.94, QED 0.88
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccc(F)cc2)nc2cncnc21
InChIKey: QTTZWGUPWUTEGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 376.39, ALogP 3.24, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1sc(NC(=O)COc2cccc(-n3cnnn3)c2)c(C#N)c1C
InChIKey: ZJVOUPVCIKTEEW-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 354.4, ALogP 2.23, HBA 8, HBD 1, PSA 105.72, QED 0.75
Compound (SMILES): C=CCNC1=C(Cl)C(=O)N(c2ccccc2Cl)C1=O
InChIKey: JRKISWFKXRQLLL-UHFFFAOYSA-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 297.14, ALogP 2.44, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QBHIEYQPKQYKRV-LICLKQGHSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.96, ALogP 5.89, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: XHTORGVPWWMSLE-JXMROGBWSA-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 300.75, ALogP 3.09, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: DUOBESVCIJIVGL-WQRHYEAKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.45, ALogP 3.03, HBA 7, HBD 3, PSA 130.23, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: QRJSGOWRBQNHBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.23, ALogP 4.53, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCOc1ccc(-c2csc(N)c2C(=O)OC)cc1
InChIKey: OEDVTWVEOVWCLI-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.35, ALogP 3.18, HBA 5, HBD 1, PSA 61.55, QED 0.87
Compound (SMILES): CC(C)c1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1
InChIKey: AOEGTDSJPAVEJZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.45, ALogP 5.03, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1cccc2ccccc12
InChIKey: MPLDEKGOOJUJBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 5.62, HBA 2, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): Cl.Cl.c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NQWRSILGEXNJIT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CCCCN(C)CCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: BFAQHOKYGODPBW-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.53, ALogP 2.63, HBA 6, HBD 1, PSA 53.5, QED 0.75
Compound (SMILES): Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: RKNJEVXITZKGSR-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.84, ALogP 4.23, HBA 6, HBD 0, PSA 76.34, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\Sc3ccccc3C2=O)s1
InChIKey: GJGVJHSDPXITJE-JYRVWZFOSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 258.37, ALogP 4.39, HBA 3, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1ccc(-n2c3nc4ccccc4nc3c3c(=N)oc(C)nc32)cc1
InChIKey: KTCLNXMGRDGQLU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.37, ALogP 3.51, HBA 7, HBD 1, PSA 89.82, QED 0.52
Compound (SMILES): Cc1ccoc1C(=O)NCCCNC(=O)c1occc1C
InChIKey: PNZCSBXDNIOCSW-UHFFFAOYSA-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 290.32, ALogP 2.04, HBA 4, HBD 2, PSA 84.48, QED 0.8
Compound (SMILES): CCCN=C(S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: HUYCJINUYJOSJL-UHFFFAOYSA-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 400.51, ALogP 4.86, HBA 5, HBD 2, PSA 75.95, QED 0.28
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc(OC)cc3)C=C2C1=O
InChIKey: PYCGUQMTNPKLJW-UHFFFAOYSA-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 = 281.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 465.5, ALogP 3.02, HBA 8, HBD 0, PSA 99.21, QED 0.43
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)n1
InChIKey: HKRZDJKNEMCJKV-UHFFFAOYSA-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 409.49, ALogP 2.39, HBA 8, HBD 2, PSA 98.78, QED 0.53
Compound (SMILES): O=C1CCCC/C1=C\Nc1ccc(Cl)cn1
InChIKey: SMFYRXPDOJIFSK-VQHVLOKHSA-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 236.7, ALogP 3.17, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIKey: XFFQAPIJINGKRB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.49, ALogP 2.92, HBA 7, HBD 1, PSA 107.73, QED 0.6
Compound (SMILES): O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YURCZLFQWKXOMU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.92, ALogP 3.19, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIKey: SBAUBKNEBHOUIA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 36770 nM (pChEMBL 4.429999828338623)
Descriptors: MW 270.32, ALogP 2.65, HBA 5, HBD 1, PSA 67.77, QED 0.78
Compound (SMILES): CN(C)c1nn(C(=O)Nc2ccc(Cl)cc2Cl)cc1-c1ccccc1
InChIKey: NKZPVSIXWWTSJV-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  37990 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.26, ALogP 5, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): Oc1ccccc1-c1nc(NCC2CCCO2)c2ccccc2n1
InChIKey: PHPIKMLQXFBRGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 3.59, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl
InChIKey: FVHMFLPNHMJOMS-UHFFFAOYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 414.29, ALogP 5.84, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIKey: AMWOOGLSJGUJOQ-UHFFFAOYSA-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 417.9, ALogP 4.47, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): Cc1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: XHPCBNTZWHRVDF-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 549.66, ALogP 4.75, HBA 9, HBD 1, PSA 99.63, QED 0.28
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccc(C)cc3)nc2N1
InChIKey: DXYSVEWCRKGXKK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 3.31, HBA 6, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1
InChIKey: MJKXDDXZCBYYCH-UHFFFAOYSA-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 291.35, ALogP 4.21, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1C
InChIKey: NRTACHHRVHDOAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: TUTLRKKYUXPDGN-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1
InChIKey: PLSIVQUSANQNEQ-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.33, ALogP 2.3, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Oc1ccc(CCNCc2cc3c(cc2Br)OCO3)cc1
InChIKey: QZNVRCIXEYLABT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 350.21, ALogP 3.22, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: SSVRAODLVNXLIR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.68, ALogP 4.15, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1
InChIKey: AEKHNNIENKHATR-UHFFFAOYSA-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 313.34, ALogP 2.26, HBA 7, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): O=S(=O)(NC1CC2CCC1C2)c1ccc2c(c1)OCCO2
InChIKey: NCFXABHOVANLIS-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.39, ALogP 1.92, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1cccs1
InChIKey: KGFJYCDTAMUZNR-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.85, ALogP 4.42, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1
InChIKey: FONBFLZXBNXWCN-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.57, ALogP 3.51, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: NEWWXWMKZVSLFT-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C(NCCOc1ccccc1F)c1cc(F)c(F)cc1Cl
InChIKey: AQJJFLRBWHQNNX-UHFFFAOYSA-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 329.71, ALogP 3.57, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
InChIKey: VWLAIDWVJVSANK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.58, ALogP 4.05, HBA 10, HBD 1, PSA 111.56, QED 0.39
Compound (SMILES): COC(=O)Cn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: UFQGCSTVTJTVGD-MVJJOESFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 561.61, ALogP 3.07, HBA 7, HBD 0, PSA 98.15, QED 0.41
Compound (SMILES): COc1ccccc1CNC1=Nc2ccccc2CS1
InChIKey: VQTGMEVWHAMAHA-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 3.72, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): COc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC
InChIKey: IXYKXDKEYABNAW-UHFFFAOYSA-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 423.9, ALogP 4.11, HBA 6, HBD 1, PSA 66.51, QED 0.53
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
InChIKey: FOYOYADXADLUCK-FYYLOGMGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.8, ALogP 5.46, HBA 5, HBD 0, PSA 62.21, QED 0.45
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O
InChIKey: HFCYFEYAAATWRI-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.53, ALogP 0.89, HBA 7, HBD 2, PSA 99.67, QED 0.53
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VABYTUKHIXOLGX-XYJTYJFBSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 601.77, ALogP 4.02, HBA 7, HBD 1, PSA 92.08, QED 0.28
Compound (SMILES): c1cncc(-c2nc(-n3ccnc3)c3ccccc3n2)c1
InChIKey: YZPWYOWTOKBUAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Cn1cc(Cl)c(-c2nc3ccccc3[nH]2)n1
InChIKey: XTOCCLCPTCJYEU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.67, ALogP 2.62, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIKey: XBBDACCLCFWBSI-ZETCQYMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.22, ALogP 0.14, HBA 5, HBD 3, PSA 92.78, QED 0.49