lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(-c2ccco2)nc2c(c(=O)c3ccccc3n2C)c1=O
InChIKey: ZGJKXFNLGYLDHM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 3.16, HBA 6, HBD 0, PSA 70.03, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NCCc1ccccc1
InChIKey: KOEYZMDJWQLPCX-ZHACJKMWSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  514 nM (pChEMBL 6.289000034332275)
Descriptors: MW 285.77, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)N(C(C)C)C(C)C)cc1Cl
InChIKey: FVASQMJABWKJSZ-XDHOZWIPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476, ALogP 5.06, HBA 6, HBD 0, PSA 75.35, QED 0.52
Compound (SMILES): O=C(NCCCCc1ccccc1)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIKey: AJVHLBIZFWJCAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.58, ALogP 4.34, HBA 6, HBD 1, PSA 97.07, QED 0.25
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: SODHRHDNLVKYGS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.37, ALogP 4.51, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)c1cc2c(ccc3ccccc32)o1
InChIKey: VPROQYQBNVRYST-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 279.34, ALogP 4.26, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)o2)cc1
InChIKey: JNNBWVXYAIQVMD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.38, ALogP 3.91, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1nc2ccccc2s1
InChIKey: WYMMPSMEFYDBOC-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.39, ALogP 2.64, HBA 5, HBD 0, PSA 67.34, QED 0.72
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1
InChIKey: BZKORUNDAHVLAO-UHFFFAOYSA-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 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): c1cncc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: NIVGEZBXSVDFEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccccc2Cl)=NO1
InChIKey: WKWMGVXRYPYZGR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.75, ALogP 3.2, HBA 5, HBD 1, PSA 69.15, QED 0.93
Compound (SMILES): O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(F)cc1
InChIKey: YBZYOFPXWKUXEX-UHFFFAOYSA-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  3910 nM (pChEMBL 5.4079999923706055)
Descriptors: MW 321.29, ALogP 1.74, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2)cc1
InChIKey: VOCUZNXDJRPUHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.05, ALogP 4.34, HBA 6, HBD 2, PSA 108.05, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIKey: INZRHQMESLKTEV-OAHLLOKOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.84, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HFSGTAOLUKMOQF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.26, ALogP 4.01, HBA 7, HBD 0, PSA 95.7, QED 0.33
Compound (SMILES): O=C(CSc1ncnc2[nH]cnc12)c1ccccc1
InChIKey: CMZUNZSPFKIPCD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.32, ALogP 2.33, HBA 5, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2C)c1
InChIKey: DMSVJCZHKPNIAH-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 452.58, ALogP 4.22, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C
InChIKey: BEDMBPCKCLFVQN-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.42, ALogP 3.84, HBA 6, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccc(F)cc1
InChIKey: XXUKPHMLMUOAGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.31, ALogP 4.96, HBA 4, HBD 3, PSA 79.14, QED 0.36
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(O)c(O)c1)Nc1ccc3ncccc3c12
InChIKey: LYTYFIQJQSOBMZ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 358.4, ALogP 4.32, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)n(OCc2ccccc2)c2ccc3nonc3c12
InChIKey: SZSKKFDZOWHZGC-UHFFFAOYSA-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 351.36, ALogP 3.29, HBA 7, HBD 0, PSA 79.38, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(Br)c(O)c(CN(Cc2cc(C(C)(C)C)cc(Br)c2O)C2CCCCC2)c1
InChIKey: NQIXBTDGJGXIGS-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.43, ALogP 8.55, HBA 3, HBD 2, PSA 43.7, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)C(C)C
InChIKey: ZWVOGUDXQIIQPK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.32, ALogP 5.56, HBA 4, HBD 2, PSA 80.57, QED 0.51
Compound (SMILES): C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: UUWFXVCDGCPIOF-GFVQMLFXSA-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 509.65, ALogP 6.16, HBA 3, HBD 3, PSA 83.22, QED 0.24
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: AXZMYXVZGXLQOY-KPKJPENVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.31, ALogP 1.77, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: MRDPRCNTZZFMET-UHFFFAOYSA-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 496.54, ALogP 3.61, HBA 7, HBD 2, PSA 96.39, QED 0.52
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: RVNIUCRTBTYTAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIKey: BVAIVGXZBLKFNF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 467.47, ALogP 5.28, HBA 7, HBD 1, PSA 86.48, QED 0.26
Compound (SMILES): Cc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: PSTITRYDAFFGSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.44, ALogP 5.43, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1
InChIKey: XKLSLQRIDUZKNN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.48, ALogP 4.52, HBA 6, HBD 2, PSA 99.03, QED 0.48
Compound (SMILES): Cc1cc(C)c2c(N)c3ccccc3nc2n1
InChIKey: TZNYLDDNIITWPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.28, ALogP 2.98, HBA 3, HBD 1, PSA 51.8, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1cccnc1
InChIKey: UYDZUMJCHXHXMM-BQYQJAHWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.69, ALogP 3.63, HBA 2, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIKey: VTQQTXFUFIHJAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.35, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): COc1ccc(CCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
InChIKey: WBARTTIHBKDFFR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.42, ALogP 3.3, HBA 7, HBD 1, PSA 98.98, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1C
InChIKey: XLIPZCWLGMACNM-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.48, ALogP 3.11, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CC(=O)c1cc(C(=O)c2ccccc2)sc1Nc1ccccc1
InChIKey: MQIPEVCHKYGTDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 4.93, HBA 4, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4cccc(C(=O)O)c4)ncnc32)cc1
InChIKey: CNZRMHVYEAFJRB-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.36, ALogP 3.57, HBA 6, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): N=C(NCc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIKey: OSXQYLJAXOZOJV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.31, ALogP 1.87, HBA 4, HBD 3, PSA 83.44, QED 0.6
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc(Cl)c(Cl)c2)c(OC(F)F)c1
InChIKey: BYZTYQQPRFCLCI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.24, ALogP 5.93, HBA 2, HBD 2, PSA 33.62, QED 0.39
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc(C(C)C)nc3ccccc23)s1
InChIKey: UDTGGEHYKCUCGD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 359.48, ALogP 3.64, HBA 7, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): CCOC(=O)C(C(C)=O)c1c(Br)c(O)c(O)c2c(C(=O)c3ccc(C)cc3)coc12
InChIKey: UYUXWHJPWJUMJI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.29, ALogP 4.38, HBA 7, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1N2
InChIKey: NKRGJNZQQYCJHD-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.3, ALogP 3.9, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)C=CC1=O
InChIKey: NJMSTNJRQFSDPW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 8456 nM (pChEMBL 5.070000171661377)
Descriptors: MW 311.72, ALogP 3, HBA 3, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): CCCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCO3
InChIKey: FKOKOJREXZYLQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.68, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1cc(C)nc(-c2ccccc2)n1
InChIKey: RRKFOAKYUYBVIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.5, ALogP 3.66, HBA 10, HBD 2, PSA 119.74, QED 0.32
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIKey: FVMJQEPDTRIYEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.28, ALogP 5.36, HBA 6, HBD 1, PSA 86.09, QED 0.46
Compound (SMILES): CCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12
InChIKey: SSKFYSGEJVBKDJ-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 290.27, ALogP 2.21, HBA 6, HBD 0, PSA 82.81, QED 0.49
Compound (SMILES): CSc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: NGGAOUVCBSRDEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.79, ALogP 4.71, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: KGSRWXSYHTYCIB-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.34, ALogP 3.37, HBA 5, HBD 1, PSA 63.83, QED 0.88
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cn2)c1C
InChIKey: MRSWLOCVKGUGIB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.32, ALogP 2.79, HBA 3, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): Cc1cc2cc(CN=C(S)Nc3ccc(OC(F)F)cc3)ccc2n1C
InChIKey: SNHWHOKBKRPCJE-UHFFFAOYSA-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 375.44, ALogP 4.99, HBA 3, HBD 2, PSA 38.55, QED 0.37
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: ASLHLERRRGCLRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.38, ALogP 4.55, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): C#CCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21
InChIKey: DBRSVULQNMUZED-FMIVXFBMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.77, ALogP 4.49, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccs1
InChIKey: RLDHRFZYYHWZQU-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 304.37, ALogP 4.12, HBA 4, HBD 1, PSA 59.04, QED 0.74
Compound (SMILES): CCc1cc2c(N3CCCCC3)ncnc2s1.Cl
InChIKey: BZAUGLBFTFXNLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.37, ALogP 3.24, HBA 4, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cccs2)cc1
InChIKey: YDKSVVINAWDLDU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.34, ALogP 3.38, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1CCc1ccccc1
InChIKey: IAHXZWGZTKAXQE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.31, ALogP 2.45, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1Cc1ccco1
InChIKey: RCSBRBMXPZDRNQ-GHXNOFRVSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 39520 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.38, ALogP 3.08, HBA 5, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIKey: WHFIDJWDPJKIGP-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.96, ALogP 3.8, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCN(CCO)CC1
InChIKey: ZERBKAMMOMJOHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 1.7, HBA 5, HBD 1, PSA 73.99, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1
InChIKey: AFZKGTRSTZYRQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.32, ALogP 2.26, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc12
InChIKey: BHOZGIVBPGYNJN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.99, ALogP 5.34, HBA 4, HBD 2, PSA 68.7, QED 0.53
Compound (SMILES): O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)O)cc21
InChIKey: NUSQOFAKCBLANB-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 834.81, ALogP 3.86, HBA 14, HBD 6, PSA 326.4, QED 0.14
Compound (SMILES): Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC(C)C(C)C)n3N)c3ccccc3n2)cc1
InChIKey: CPTZXOUPLCAFQO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.61, ALogP 4.44, HBA 7, HBD 2, PSA 98.72, QED 0.31
Compound (SMILES): CCn1nc(C)c(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: SHWVJGJPXKLUTO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 439.46, ALogP 4.71, HBA 7, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(Cl)c1
InChIKey: GJGRAOFNHBEFFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  26800 nM (pChEMBL 4.572000026702881)
Descriptors: MW 381.84, ALogP 4.18, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): O=S1(=O)[C@@H](c2ccccc2)[C@H](N2CCCCC2)[C@H]1[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12
InChIKey: RRIBTWMCISRUHX-YKDYVCSNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.65, ALogP 5.68, HBA 3, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: HUULVFQJMDQUPF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.5, ALogP 5.5, HBA 5, HBD 1, PSA 103.41, QED 0.36
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccco1
InChIKey: UYCKQUDIDRJMIM-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.79, ALogP 4.58, HBA 4, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Oc1ccccc1-c1nnc(SCCN2CCOCC2)n1Cc1ccccc1
InChIKey: XMGFUWKAUUNDER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.52, ALogP 3.12, HBA 7, HBD 1, PSA 63.41, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCCc2ccccc2)no1
InChIKey: YHOAVGCOLLSVDI-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 322.36, ALogP 3.32, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: HDIKFTMHYOCXFP-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 591.63, ALogP 5.71, HBA 5, HBD 3, PSA 97.54, QED 0.18
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2Cl)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: YNUJPJPQNXTOQT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.83, ALogP 4.74, HBA 5, HBD 0, PSA 49.69, QED 0.6
Compound (SMILES): CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.16, ALogP 2.33, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccoc3)cc12
InChIKey: HPEXDGPTJGDENZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 4.12, HBA 5, HBD 0, PSA 55.3, QED 0.57
Compound (SMILES): CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccco1
InChIKey: GZZFUMZXCCWZTC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.59, ALogP 3.37, HBA 8, HBD 3, PSA 153.78, QED 0.37
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccoc2)[C@H]2CN(Cc3ccccc3)CC=C12
InChIKey: ULQCGIOBVGQHAG-LEWJYISDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.44, ALogP 3.21, HBA 6, HBD 1, PSA 113.77, QED 0.87
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)S1
InChIKey: YCSINBDUZCISEJ-ZDLGFXPLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.47, ALogP 3.16, HBA 5, HBD 2, PSA 92.56, QED 0.78
Compound (SMILES): COC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIKey: HJGYUCSGXZMDEW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.39, ALogP 3.36, HBA 6, HBD 0, PSA 76.12, QED 0.63
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: AFDOVMFLHLZNFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.8, ALogP 5.29, HBA 3, HBD 0, PSA 28.74, QED 0.66
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cc(Cl)sc1Cl
InChIKey: CBPHONAGSPFBCY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 358.18, ALogP 4.5, HBA 5, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: GBAVRVDXVNXASU-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.38, ALogP 4.3, HBA 4, HBD 0, PSA 59.75, QED 0.71
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1
InChIKey: VCXCXPZXYKZPAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 4.75, HBA 8, HBD 1, PSA 109.66, QED 0.38
Compound (SMILES): Oc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ATEQMZYYZRYXHI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.39, ALogP 5.86, HBA 4, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1Cl
InChIKey: PVGOCGWMAYFRFN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.84, ALogP 4.97, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1C
InChIKey: IOVBKPFMHLSSRV-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.43, ALogP 4.84, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccccn2)nc2ccccn12
InChIKey: QXNRUILQSWKHJS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59