lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: PEBDBQDNUJQDRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.5, ALogP 4.5, HBA 6, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2NC(c3ccccc3F)C3C(=O)N(c4cccc(C)c4)C(=O)C32)cc1
InChIKey: CFXKFDBVNRLNNP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.48, ALogP 3.7, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(C)c2ccccc2)C(C)C)c1
InChIKey: PYEKAIRCTGCVQW-XLDIYJRPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.51, ALogP 2.88, HBA 6, HBD 2, PSA 102.96, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIKey: KFTDCSROKCZGRW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 355.39, ALogP 2.36, HBA 4, HBD 3, PSA 96.53, QED 0.72
Compound (SMILES): N#Cc1c(NC(=O)c2cnccn2)sc2c1CCCC2
InChIKey: BEAKIQPRTWAVNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.34, ALogP 2.54, HBA 5, HBD 1, PSA 78.67, QED 0.92
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CC(C)C2
InChIKey: KUQYNIRNZLZCOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.44, ALogP 2.88, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccc(-n2c(S)nnc2CNC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: LZSIDXHFSQLXFV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.88, ALogP 2.91, HBA 7, HBD 2, PSA 78.27, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3nnc(O)c4ccccc34)c2C)cc1
InChIKey: SJOLKSKMRKOBFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.48, ALogP 3.72, HBA 8, HBD 1, PSA 103.54, QED 0.34
Compound (SMILES): CC(C)COc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: UCACHBAJFAYBMO-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 391.49, ALogP 3.14, HBA 5, HBD 0, PSA 76.82, QED 0.72
Compound (SMILES): COc1cc(C)nc2nc(SCc3ccccc3)nn12
InChIKey: WQKPQTXKVMDIJV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.36, ALogP 2.73, HBA 6, HBD 0, PSA 52.31, QED 0.69
Compound (SMILES): COCc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)o1
InChIKey: XIEVFWQSFRQWOR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.44, ALogP 3.24, HBA 4, HBD 1, PSA 45.84, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MAXMLJQNSOFMAI-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 308.29, ALogP 4.11, HBA 4, HBD 1, PSA 85.38, QED 0.58
Compound (SMILES): COC(=O)C1CCN(S(C)(=O)=O)CC1
InChIKey: BEZZIYNUEDUKHC-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 221.28, ALogP -0.17, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c(OC)c1
InChIKey: NKWYFYDBUNXYDI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.45, ALogP 4.1, HBA 5, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)NC(S)=N1
InChIKey: YYILTRLKFPBRRA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.5, ALogP 4.21, HBA 4, HBD 3, PSA 53.49, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ncnc3sccc23)sc2c1CCC2
InChIKey: FHJWLHRTUGAJGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.49, ALogP 3.44, HBA 8, HBD 1, PSA 90.41, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1
InChIKey: CXNSVSMYHQZWIC-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 428.33, ALogP 3.14, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): CCSc1cc(C)nc2ncnn12
InChIKey: YGUALCZLCCISPX-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 194.26, ALogP 1.54, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): O=C(N1CCCCCC1)n1c(Cc2ccccc2)nc2ccccc21
InChIKey: VJWIPWNYNSKZMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.44, ALogP 4.47, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CC1CCCN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1
InChIKey: FTXZWDRPFNMMCL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.47, ALogP 3.1, HBA 4, HBD 1, PSA 58.1, QED 0.87
Compound (SMILES): Oc1nc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)nc2ccccc12
InChIKey: KOIQGFISWVBJSB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.52, ALogP 4.79, HBA 8, HBD 1, PSA 85.95, QED 0.36
Compound (SMILES): CC(=O)Nc1ccccc1OP1(=O)COc2ccccc2OC1
InChIKey: FOGSRRZQBSHIPD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.28, ALogP 3.69, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): CCCCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1
InChIKey: WEQZEFUVRWXUQT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 2.43, HBA 5, HBD 1, PSA 93.61, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(O)c3ccccc3n2)cc1
InChIKey: NVCGFYHQUFDVMO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC1CCCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIKey: VNCRHGNHNFJOFK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.71, ALogP 3.63, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)s1
InChIKey: YJNFCTQSJIJIBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.49, ALogP 3.33, HBA 7, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CC(C)c1ccc(-n2c(-c3ccccc3)c[n+]3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: DNJNICYNAILVBA-UHFFFAOYSA-M
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 365.5, ALogP 5.64, HBA 1, HBD 0, PSA 8.81, QED 0.42
Compound (SMILES): CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: UFJRPPBCKJRQNL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.44, ALogP 1.7, HBA 8, HBD 1, PSA 83.08, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Br)N1CCCCC1
InChIKey: WBOLWSACURXERW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.65, ALogP 3.28, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: QGACSGJJKIFZRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.37, ALogP 2.73, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc2nc(O)c(-c3noc(-c4ccccc4)n3)cc2c1
InChIKey: BRKAIFLXINCNLS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.32, ALogP 3.67, HBA 6, HBD 1, PSA 81.27, QED 0.62
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(S)n2)cc1OC
InChIKey: LFVUICAKDZWBBC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.87, ALogP 4.81, HBA 5, HBD 1, PSA 36.28, QED 0.68
Compound (SMILES): CCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1
InChIKey: IUEQXWALPVLROR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 4097 nM (pChEMBL 5.389999866485596)
Descriptors: MW 383.48, ALogP 3.76, HBA 6, HBD 1, PSA 78.3, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N2CCCC(Nc3ccccc3)C2)c2ccc(F)cc2n1
InChIKey: KMIJLEHYHRPGGS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.44, ALogP 4.4, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ncccn2)CC1
InChIKey: MVNHKLJUHKUGFF-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 429.48, ALogP 2.35, HBA 6, HBD 0, PSA 86.71, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2sc(Cl)nc2C)c1
InChIKey: SBASUYBMPLDSFM-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 294.76, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: IIPNSHZZNSMJKY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.34, ALogP 1.54, HBA 7, HBD 1, PSA 85.3, QED 0.84
Compound (SMILES): CC1(C(O)(C#CCN2CCCCC2)c2ccccc2)CCCC1.Cl
InChIKey: AKMUYFSLMJHBAZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.47, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc(N3C(=O)CCC3=O)c(C)c2)ccc1N1C(=O)CCC1=O
InChIKey: MQRIPZITTAEDJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.41, ALogP 3.28, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC(C)CCC(CCN1CCCC1)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: XGDMLNDBMIJPEP-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.45, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
InChIKey: IRTJXHXBIVCVHY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.22, ALogP 0.85, HBA 4, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIKey: PRXHANOJNVGVGC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 4.29, HBA 3, HBD 2, PSA 42.52, QED 0.78
Compound (SMILES): COc1cccc(OCCn2cc(C=O)c3ccccc32)c1
InChIKey: IDJJAKXNKDYCBP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.34, ALogP 3.54, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)c1
InChIKey: UKHLBUXBJZBNOY-NMESBGBPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.61, ALogP 2.98, HBA 9, HBD 1, PSA 121.81, QED 0.56
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCCCCC3)ccc12
InChIKey: VKNFMDDKQVSJBX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 2.41, HBA 4, HBD 0, PSA 51.54, QED 0.87
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)CCc1nnc(CCc2ccccc2)o1
InChIKey: ZOPYJEAORFZJBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 3.99, HBA 5, HBD 0, PSA 72.12, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)NCc2cccs2)cc1
InChIKey: XTXMIPZIXWFCFM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.35, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cc(/C=C/C2=CC(C)(C)NC(S)=N2)cc(OC)c1OC
InChIKey: IXVUETSHTXEILF-VOTSOKGWSA-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 334.44, ALogP 3.28, HBA 5, HBD 2, PSA 52.08, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2nc3ccccc3nc2c1
InChIKey: WWKXQHLLOBUTGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 2.74, HBA 3, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CC(C)CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: UCRUPDLBRNQIHP-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 229.68, ALogP 3.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: WPRVJSRPCSZZTM-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 485.34, ALogP 5.17, HBA 7, HBD 1, PSA 99.25, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(OCCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IJLIPMGRRGNQNI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 297.44, ALogP 4.54, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIKey: RKNUODKTBUBTHZ-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 316.31, ALogP 2.89, HBA 4, HBD 2, PSA 75.09, QED 0.71
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3cc(Br)c[nH]c-3n2)c(Cl)c1
InChIKey: CSCGHZIEOXMCQK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.74, ALogP 4.67, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=S(=O)(Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: YHPXVULZGDJSQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.99, ALogP 5.92, HBA 5, HBD 0, PSA 59.92, QED 0.34
Compound (SMILES): CCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1
InChIKey: COERLGBXJVKIGX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.27, ALogP 1.08, HBA 3, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): CCCCCOc1ccc(NS(C)(=O)=O)cc1
InChIKey: UMUXXWFGYSFSPL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.36, ALogP 2.63, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COc1cc2nc(NC(=O)c3ccc(Cl)cc3)sc(=O)c2cc1OC
InChIKey: JKKOBMJARKMSHM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.82, ALogP 3.58, HBA 6, HBD 1, PSA 77.52, QED 0.75
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC1CCS(=O)(=O)C1
InChIKey: ILWDGSQMLWWVHP-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 492.58, ALogP 0.89, HBA 7, HBD 1, PSA 126.92, QED 0.59
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1
InChIKey: ACQHORFVJBHDBW-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 450.54, ALogP 2.39, HBA 9, HBD 1, PSA 102.88, QED 0.48
Compound (SMILES): COCCNCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PDKPMVYIKZKRQF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.38, ALogP 1.31, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN=C1SCc1cccnc1
InChIKey: NGFRUHYVSLRBAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.37, ALogP 2.97, HBA 4, HBD 0, PSA 45.56, QED 0.87
Compound (SMILES): CC(NCCCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(=O)O
InChIKey: VKXMNXSCBQGURF-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 305.42, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2cnn3c(O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1Cl
InChIKey: QPSIJSJFRVOWKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.97, ALogP 4.46, HBA 8, HBD 2, PSA 118.29, QED 0.54
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCCc2ccccc21
InChIKey: PLCNVGWZQKAXCX-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 = 1764.7 nM (pChEMBL 5.75)
Descriptors: MW 372.49, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: PURGNTBPZPRXAE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 319.43, ALogP 2.58, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: WOGSPYDEYVVLEB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.35, ALogP 3.29, HBA 6, HBD 1, PSA 69.68, QED 0.8
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N1CCn2c(C)ccc2C1CC
InChIKey: AODUZDZHSHRLCW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 3.97, HBA 4, HBD 1, PSA 63.57, QED 0.84
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc3ccccc3cc2OC)N2CCCC2)cc1
InChIKey: YAYHYWWKCFAPKI-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 404.51, ALogP 4.42, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CC1CC(C)CN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)C1
InChIKey: CEGAPRIZWVWVHJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.57, ALogP 4.63, HBA 5, HBD 0, PSA 62.99, QED 0.52
Compound (SMILES): OC1CCCN(C(S)=NCc2ccccc2)C1
InChIKey: LGCZJVPKBJERHW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.37, ALogP 1.93, HBA 2, HBD 2, PSA 35.83, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccs1
InChIKey: LHYSAKKJCKBENG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.5, ALogP 2.01, HBA 6, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: LHXNZRUGRPOVNL-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 3.31, HBA 3, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CN(C)N=Nc1ccc2[nH]cnc2c1
InChIKey: JIWVDIFFDXRHMX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.22, ALogP 2.12, HBA 3, HBD 1, PSA 56.64, QED 0.58
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1nccs1
InChIKey: UIEFNYLEGNJIBI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.31, ALogP 2.27, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccccc21
InChIKey: BHZLDQWWPXEBLK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.52, ALogP 4.66, HBA 5, HBD 0, PSA 51.13, QED 0.73
Compound (SMILES): O=C(NC1CC1)c1cc(F)c(F)cc1Cl
InChIKey: QTYHHEBWFYAYSY-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 231.63, ALogP 2.51, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2
InChIKey: YIHTVSKKZWXLSH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.51, ALogP 4.54, HBA 6, HBD 0, PSA 71.82, QED 0.47
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(O)(c3cccnc3)CC2)cc1.Cl
InChIKey: SYGLNRJZDBWPMK-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.45, ALogP 1.91, HBA 7, HBD 1, PSA 79.96, QED 0.74
Compound (SMILES): O=C(NCc1ccco1)/C(=C\c1cccs1)NC(=O)c1cccs1
InChIKey: VTAALJIFAAKZBW-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.44, ALogP 3.49, HBA 5, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): COc1ccccc1CN1CC(C(=O)NCCc2ccc(C)o2)CCC1=O
InChIKey: FKARSSAFNJQFQQ-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 370.45, ALogP 2.69, HBA 4, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CC(SC(=NCc3ccc4c(c3)OCO4)Nc3ccc(F)cc3)C2=O)cc1
InChIKey: ZRCYCSUOIULTQF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 14268 nM (pChEMBL 4.849999904632568)
Descriptors: MW 521.53, ALogP 4.29, HBA 7, HBD 2, PSA 117.53, QED 0.28
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)n1
InChIKey: VZMKKWZJRDHCBB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.44, ALogP 2.81, HBA 8, HBD 2, PSA 144.19, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: CPRDPCGHWKYWHA-UYRXBGFRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.57, ALogP 4.02, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: SCRDMBSSYQBTRE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.83, ALogP 1.95, HBA 4, HBD 3, PSA 104.53, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1ccc(C2CCCCC2)cc1
InChIKey: RFAKEMQYHCBBIJ-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 316.43, ALogP 3.93, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: CMIVNSUOASYQSC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.8, ALogP 5.47, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)NCc1ccccc1
InChIKey: LVDDRPHVTBBMSH-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 360.41, ALogP 3.9, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)c(OC)n1
InChIKey: LNDRXVFMZLWFCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.49, ALogP 3.71, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: LWOJZINTWOYBNK-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  14409 nM (pChEMBL 4.841000080108643)
Descriptors: MW 435.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.87, QED 0.43
Compound (SMILES): C[C@@H](C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-LURJTMIESA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: WUQNMJIFVYOIEG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1595.6 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.01, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.44