lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIKey: ARLOQRQBSZFSPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.03, ALogP 3.84, HBA 7, HBD 2, PSA 102.2, QED 0.37
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccc(OC)cc1
InChIKey: DEIAJQFQZHNIHG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 506.6, ALogP 2.65, HBA 8, HBD 1, PSA 142.08, QED 0.42
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: WVOXRYIKDPXAGZ-QPEQYQDCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.76, ALogP 2.97, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COC(=O)CSc1nnc(S)s1
InChIKey: NBWYIYZKINGBAC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.32, ALogP 1.09, HBA 7, HBD 1, PSA 52.08, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O
InChIKey: GZGZRNVWFMRFIZ-XFFZJAGNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.84, ALogP 3.32, HBA 5, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)cc2OC)C(C#N)=C(N)O1
InChIKey: WDTJEMBCCFOELH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.43, ALogP 2.28, HBA 9, HBD 1, PSA 130.1, QED 0.63
Compound (SMILES): O=c1c(-c2ccnn2-c2ccc(F)cc2)cnc2n1CCS2
InChIKey: OJLBKBKQJHXDMQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.35, ALogP 2.34, HBA 6, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): Cc1c(C(=O)OCCN2CCCCC2)oc2ccccc12.Cl
InChIKey: LOVXXQBEUFUKET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.36, ALogP 3.38, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)CSc2ccc(-c3ccncc3)nn2)cc1
InChIKey: DOISSMOFKLCXLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.41, ALogP 3.82, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)C1(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HDEKXLMZXVMBAS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 450.46, ALogP 4.8, HBA 4, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): O=C(C[n+]1ccncc1)c1ccccc1.[Br-]
InChIKey: LATAPHUANPKTTI-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 199.23, ALogP 1.25, HBA 2, HBD 0, PSA 33.84, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2)c1N
InChIKey: SOMOXYDLSNVMID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.44, ALogP 2.46, HBA 7, HBD 3, PSA 124.16, QED 0.57
Compound (SMILES): CN(C(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1)c1ccc(OC(F)(F)F)cc1
InChIKey: LEPXGQOJANCCPI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.38, ALogP 5.32, HBA 7, HBD 0, PSA 78.19, QED 0.34
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1
InChIKey: ZFBABBJJXFUCEW-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 490.42, ALogP 5.36, HBA 6, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)C1CCN(Cc2ccc(SC)cc2)CC1.O=C(O)C(=O)O
InChIKey: LJYYJGPUEGUWER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.56, ALogP 4.9, HBA 3, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2c(C)noc2C)ccc1OC(F)F
InChIKey: GNMJUQYERWLERH-FNORWQNLSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.32, ALogP 3.66, HBA 6, HBD 0, PSA 70.79, QED 0.56
Compound (SMILES): NC(=O)c1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1
InChIKey: VPDRTZCIBNYZIN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.72, ALogP 3.16, HBA 4, HBD 1, PSA 82.01, QED 0.81
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccncc3)nc12
InChIKey: CALGINCFVJCOTQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.51, ALogP 4.57, HBA 4, HBD 0, PSA 49.33, QED 0.5
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(-c3ccc(Cl)cc3)cc2n1
InChIKey: LBWXGTQFJVDTDK-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 331.76, ALogP 2.86, HBA 6, HBD 1, PSA 76.72, QED 0.74
Compound (SMILES): N#CC1(C#N)C(C(N)=O)C1c1ccc(Cl)cc1
InChIKey: JYQNCAXINRLPRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.67, ALogP 1.57, HBA 3, HBD 1, PSA 90.67, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1
InChIKey: WGGLQAYGTLGRHP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.4, ALogP 3.32, HBA 6, HBD 1, PSA 66.82, QED 0.88
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2Cl)oc1N1CCCCCC1
InChIKey: KPXGJEBXBLUKGG-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 416.93, ALogP 5.21, HBA 5, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): COC(C[C@@H]1O[C@@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC
InChIKey: SUCMYWUMZFCVRZ-YUDUHTQSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.36, ALogP 1.73, HBA 5, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): Cc1oc(C(=O)Nc2ccc(C(=O)O)cc2)cc1COc1ccccc1
InChIKey: DJTIVUUPRNZGOJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.36, ALogP 4.12, HBA 4, HBD 2, PSA 88.77, QED 0.7
Compound (SMILES): O=C1CCCC2=C1C(c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2)s1
InChIKey: UZLVTWYOZFTELE-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 453.61, ALogP 5.42, HBA 7, HBD 0, PSA 63.16, QED 0.38
Compound (SMILES): COc1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIKey: IFJFOLOYHFRQBP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.32, ALogP 2.35, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C1COc2ccccc2O1
InChIKey: AIHVZSAEENSURF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.85, ALogP 3.28, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)c1ccccc1F
InChIKey: TVVMJJUFHKECTJ-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 269.32, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1OC
InChIKey: HQRXJYKGUASHGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 5.5, HBA 5, HBD 1, PSA 56.37, QED 0.47
Compound (SMILES): Cc1nc(CCNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)sc1C
InChIKey: LFBMESWHMDTUFT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.87, ALogP 4.09, HBA 6, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)ccc21
InChIKey: IDABELCRQQIFNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 510.66, ALogP 2.74, HBA 5, HBD 0, PSA 81.24, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)CC1
InChIKey: USORFARWKLUVEX-VBKFSLOCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.45, ALogP 2.05, HBA 6, HBD 1, PSA 96.02, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2cccnc2)c(C)c1
InChIKey: CCUGLDMUHTVGOJ-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 446.56, ALogP 4.31, HBA 9, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): Cc1ccc(CNc2nc(C)cs2)cc1
InChIKey: JZVMSBHQEODILK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 218.32, ALogP 3.37, HBA 3, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: PHIUKQQOXNLDLT-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 421.56, ALogP 1.98, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): COCCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1
InChIKey: FBVJFUHSGMXHSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.88, ALogP 2.5, HBA 5, HBD 2, PSA 97.64, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1C
InChIKey: BJKKIOXUJOGZMN-WUJWULDRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.39, ALogP 2.35, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN[C@H]2CCCCNC2=O)C[C@H](C)O1
InChIKey: IJCDHQNWDVWVTN-LZWOXQAQSA-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 433.94, ALogP 2, HBA 6, HBD 2, PSA 87.97, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCOCC2)cc1OC
InChIKey: HLNQMGCBKHBAGN-PKNBQFBNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.48, ALogP 3.43, HBA 6, HBD 0, PSA 65.82, QED 0.57
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC
InChIKey: USHNXZAJLJZIKS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.83, ALogP 4.01, HBA 7, HBD 2, PSA 106.67, QED 0.37
Compound (SMILES): COc1cc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: OORASJWAGCYFHF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.49, ALogP 3.24, HBA 6, HBD 1, PSA 89.99, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc2c(C)c(C)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: MDERRFFRKIETRV-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 477.55, ALogP 4.36, HBA 8, HBD 2, PSA 123.17, QED 0.38
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(NCCN(C)C)c1C
InChIKey: GTCJGLXECMCTOG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.86, ALogP 3.64, HBA 5, HBD 1, PSA 45.46, QED 0.77
Compound (SMILES): CCc1cc(C(=O)Cc2ccccn2)c(O)cc1O
InChIKey: RIKQWTFUEZOMFA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.29, ALogP 2.48, HBA 4, HBD 2, PSA 70.42, QED 0.83
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIKey: QLUYYRWGGZNJJP-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 331.72, ALogP 4.76, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CNC(=Nc1cccc(OC)c1)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: MEFXYYLWQCDKQQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.46, ALogP 2.67, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3ccc(NC(C)=O)cc3c(=O)n2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: QKYFHPGDJYRBPY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 562.63, ALogP 5.62, HBA 7, HBD 2, PSA 111.55, QED 0.24
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCn1cccn1
InChIKey: SLVLHFUNHJVZEU-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 399.5, ALogP 1.18, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)c1
InChIKey: XWJSUGNRKCJMLM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.27, ALogP 2.67, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): COC(=O)c1cc(C)sc1N=C(S)N1CCN(CCc2ccccc2)CC1
InChIKey: KBDGOXDDVTYIJH-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 403.57, ALogP 3.62, HBA 5, HBD 1, PSA 45.14, QED 0.36
Compound (SMILES): COc1ccc(Cc2nnc(NC(C)=O)s2)cc1
InChIKey: XKINDQILWBHSPP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.32, ALogP 2.1, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): O=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1
InChIKey: UBCRYOFHBJOPSS-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 284.34, ALogP 4.1, HBA 3, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)nc1C(=O)O
InChIKey: QCHCGRZRBHMDMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.65, ALogP 1.93, HBA 4, HBD 1, PSA 68.01, QED 0.87
Compound (SMILES): O=C(Nc1nncs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: FITJIWGBXPINGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 2.54, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): CC(=O)N1CCN2C(=O)C1CCCC(=O)c1cc(C(C)C)ccc12
InChIKey: PKDZTOKRURWZRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.41, ALogP 2.74, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1
InChIKey: CNDYPYHIMMYLHA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.67, ALogP 2, HBA 2, HBD 2, PSA 75.95, QED 0.82
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: FFXRDSAFYOZGFJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 443.61, ALogP 2.01, HBA 5, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): COc1cccc2[nH]c(C(=O)NC(C)c3ccccc3)cc12
InChIKey: BRQNMBXHAQRIOV-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12130 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.35, ALogP 3.67, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): COc1ccc(C2C(C(=O)OCC(=O)N3CCCCC3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: YCTJMJZFSGZSJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.56, ALogP 3.74, HBA 6, HBD 0, PSA 85.38, QED 0.56
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccccc1Cl
InChIKey: XHFDAASWEKNZNM-ACCUITESSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.75, ALogP 2.83, HBA 7, HBD 1, PSA 85.42, QED 0.88
Compound (SMILES): CC(C)Cc1nc2sc3c(O)ncnc3c2c2c1CCCC2
InChIKey: GLAAZSBYWFYYGF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.43, ALogP 4.02, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(S)=NNC(=O)C2CC2)cc1
InChIKey: MMGMRZRNWCFNNP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.39, ALogP 2.95, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CNCC(O)COc1ccccc1
InChIKey: QYNFYHMIUAYDRE-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 181.24, ALogP 0.65, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)N(C(C)C)C2CCN(C(C)=O)CC2)cc1
InChIKey: HHCLHVMQAIEZAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.05, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HNNUHKGIGFXJNI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.88, ALogP 2.91, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1
InChIKey: PXUMPNLLASGJTF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.34, ALogP 4.71, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): CCCCn1nnnc1NCc1ccc(N(CC)CC)cc1
InChIKey: YZYFGMNTORILAM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.43, ALogP 2.93, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CC1(C)N=C(SCC(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NDDABUUHTWQCPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.89, ALogP 4.65, HBA 4, HBD 1, PSA 53.82, QED 0.85
Compound (SMILES): Clc1c(CSc2nc3ccccc3o2)nc2sccn12
InChIKey: OTIAKHIRDYQMPT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.81, ALogP 4.48, HBA 6, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CCNc2ccc(Cl)cc2)o1
InChIKey: VLAWLVRLAGICJY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.72, ALogP 3.93, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
InChIKey: ADHZMOYUJKFKSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.53, ALogP 6.49, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CC(NC(=O)c1cc2cc(F)ccc2[nH]1)c1ccccc1
InChIKey: VXUBAPILIIDSCR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.32, ALogP 3.8, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: FBMNOUWYKDFYCK-UGSYBWGSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 702.71, ALogP 0.96, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): Cc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)cc1
InChIKey: XVUJETSWLXSYEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.38, ALogP 3.35, HBA 2, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): CCC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)C)cc1
InChIKey: ZKXPVBFMXGXDAG-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 406.49, ALogP 4.84, HBA 5, HBD 1, PSA 90.06, QED 0.43
Compound (SMILES): COc1ccc(CCN2CC(C(=O)N3CCSCC3)CCC2=O)cc1
InChIKey: SAFLZORYIFOXHJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.5, ALogP 2.05, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(Cl)cc2)C1
InChIKey: BGCCMXFVNQHEJF-VHSXEESVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.73, ALogP 0.91, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
InChIKey: OHHBJCCKECWUHZ-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 498.81, ALogP 5.32, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: SWJVJCQVSRZSMM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.5, ALogP 3.97, HBA 6, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: JMOQHXGEMPHAGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.38, ALogP 0.8, HBA 5, HBD 3, PSA 136.35, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)Cn2cccc2)cc1Cl
InChIKey: KWVJBMAUUREAQV-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 264.71, ALogP 2.79, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N
InChIKey: HMTRHIZZEVUPCO-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 303.4, ALogP 1.51, HBA 8, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1ccccn1)N1CCCC1)CCCC2
InChIKey: KGHNLZRJCPAXTR-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 355.51, ALogP 4.17, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CCn1c(CNc2cccc(Cl)c2)nnc1SCc1ccccc1
InChIKey: MOLFMUMKEXCLQB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.9, ALogP 4.86, HBA 5, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): O=C(NCCO)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: NDMJIXSPWUEIDH-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 327.41, ALogP 2.58, HBA 4, HBD 3, PSA 78.01, QED 0.61
Compound (SMILES): CC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: WTFAUNAWIYLDCO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.5, ALogP 3.14, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C)[C@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-WSPXPQNKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2O
InChIKey: WJUZHUUQBJOLJI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.33, ALogP 0.08, HBA 3, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): CC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PZLRRZOMZYPCGN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.42, ALogP 1.67, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): COc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccnc2)cc1
InChIKey: FTLOZWYTLXASRA-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 409.52, ALogP 3.44, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCCCCC1
InChIKey: CHUQJDFSVUWZNV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.47, ALogP 3.11, HBA 5, HBD 0, PSA 80.48, QED 0.78