lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCc2cccnc2)o1
InChIKey: MWLWLAAVTIGHHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.41, ALogP 4.26, HBA 5, HBD 1, PSA 55.88, QED 0.56
Compound (SMILES): Nc1c(C(=O)Nc2nccs2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: SZZIPXGWHNHVMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.47, ALogP 5.33, HBA 7, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1
InChIKey: SLFJERQTZZHWGR-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 293.3, ALogP 2.1, HBA 5, HBD 1, PSA 102.2, QED 0.69
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIKey: CMAJMWONJVXVDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 3.89, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1
InChIKey: OGXVDBQWLYKUQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.86, ALogP 2.56, HBA 5, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)c1nc(-c2cccs2)no1
InChIKey: GSMLLVUPICSROP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.32, ALogP 2.12, HBA 6, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c(C)c1
InChIKey: GZNYZVIOIRLMHD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.37, ALogP 4.96, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: LGKLNUZYFCCZFX-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 375.48, ALogP 2.86, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2snnc2c1
InChIKey: RDQSKYNMUNTOJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.34, ALogP 2.35, HBA 6, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): CCc1cccc(-n2nnc(-c3nsc(NC(=O)c4cccs4)n3)c2C)c1
InChIKey: YBBRXLZARHNKKT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.5, ALogP 3.97, HBA 8, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C.Cl
InChIKey: CSUXHYJFQAMTAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.59, ALogP 4.35, HBA 6, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C
InChIKey: MQDDEJKBQKQGQL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 477.54, ALogP 1.5, HBA 7, HBD 1, PSA 126.08, QED 0.6
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC
InChIKey: WZLPMYFBNASBOM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.44, ALogP 3.69, HBA 9, HBD 1, PSA 124.47, QED 0.53
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)NCC1CCCO1
InChIKey: SRQHTJJNRLWMET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.36, ALogP 0.41, HBA 8, HBD 1, PSA 103.93, QED 0.7
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4C)CC3)c21
InChIKey: BLWVOLZOTBIXRN-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 548.5, ALogP 3.49, HBA 5, HBD 0, PSA 78, QED 0.57
Compound (SMILES): CCCC(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: WEKOQKBWFZBHTC-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 495.57, ALogP 2.19, HBA 6, HBD 2, PSA 117.95, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2=CC(c3ccc4c(c3)OCO4)=NS(=O)(=O)N2C)c1
InChIKey: SPSULCCZUROUJW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.44, ALogP 2.12, HBA 6, HBD 1, PSA 114.37, QED 0.75
Compound (SMILES): Cc1ccc(C)c(NC(S)=Nc2ncccc2C)c1
InChIKey: XONJNLJNVJLCRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.39, ALogP 4.04, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIKey: YYPTVCDOZJHTKO-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 326.42, ALogP 3.23, HBA 6, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): CCCSCCCNC(=O)CN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21
InChIKey: DTTPGCFHTDWLOB-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 439.59, ALogP 3.43, HBA 6, HBD 1, PSA 72.16, QED 0.52
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cccs3)c2)CC(C)O1
InChIKey: FLIASXFCNLWKAF-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 423.51, ALogP 2.59, HBA 7, HBD 0, PSA 89.98, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)no1
InChIKey: BGFDGCNXVZGLOX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.34, ALogP 2.47, HBA 8, HBD 2, PSA 114.28, QED 0.68
Compound (SMILES): O=c1cc2c(nn1Cc1ccc(F)cc1)-c1ccccc1CC2
InChIKey: FPBPHXQXMFOKOS-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 306.34, ALogP 3.2, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)c1ccc(C2NCc3ccccc3-n3cccc32)cc1.Cl
InChIKey: NWAOGCQYDCNVPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.42, ALogP 4.79, HBA 2, HBD 1, PSA 16.96, QED 0.72
Compound (SMILES): O=c1oc(-c2cccs2)nc2sc3c(c12)CCCCC3
InChIKey: GHXPLSBTZCUDSF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.41, ALogP 4.25, HBA 5, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: DQGCGYHKEFSCGC-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 326.77, ALogP 1.89, HBA 5, HBD 2, PSA 101.05, QED 0.89
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIKey: CEQPTPIVNMULRR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.41, ALogP 3.16, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3)cnn2c(O)c1Cc1ccccc1Cl
InChIKey: VHPUIWSRZBMFFU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.87, ALogP 3.92, HBA 5, HBD 2, PSA 79.52, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
InChIKey: RHCCIIQZZIQUQZ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.52, ALogP 1.34, HBA 7, HBD 1, PSA 110.48, QED 0.6
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCc1ccco1
InChIKey: KPOOOOHJHXCDRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.94, ALogP 3.54, HBA 7, HBD 1, PSA 77.13, QED 0.47
Compound (SMILES): Cc1occc1C(=O)NNC(S)=NCC(C)C
InChIKey: ZLLPPLMONSPDBD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.34, ALogP 1.76, HBA 3, HBD 3, PSA 66.63, QED 0.33
Compound (SMILES): C[C@@H]1C=C(C(=O)O)O[C@H](OCc2ccc(CO)cc2)C1
InChIKey: FTEFIIYWUWGQEK-YGRLFVJLSA-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 278.3, ALogP 2.05, HBA 4, HBD 2, PSA 75.99, QED 0.86
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1OCC)(Nc1ncccn1)C(F)(F)F
InChIKey: XIHAMTJUWXQIBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.37, ALogP 2.54, HBA 7, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: DFTLHRMCPOEDFS-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 438.55, ALogP 1.57, HBA 6, HBD 1, PSA 99.26, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)cc1
InChIKey: OGNAMMFCAYBJAA-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 401.44, ALogP 2.21, HBA 5, HBD 1, PSA 97.3, QED 0.83
Compound (SMILES): Cc1cccc(OCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: BAANELNOXXKQHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 2.67, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1
InChIKey: SZZQXRJHADWPAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.87, ALogP 5.72, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CSCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: CUFPFUHOCYNHNB-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 414.46, ALogP 4.07, HBA 6, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CCn1c(SCCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MIDCCCMGAOQDAC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.45, ALogP -0.12, HBA 9, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NS(=O)(=O)c1cccc2cccnc12)c1ccc(-c2ccccc2)cc1
InChIKey: NNNOOGURLHKTET-AQTMLSCTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.64, ALogP 6.75, HBA 3, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: RKRQSTFHGKSKSE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 3.44, HBA 5, HBD 1, PSA 89.54, QED 0.44
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: RZNGRSIQPOUALD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.77, ALogP 2.55, HBA 4, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JGOXVVNCYBAAFD-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.48, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.69
Compound (SMILES): COCCNC(=O)C(OC(=O)C1=Cc2ccccc2OC1)C(C)C
InChIKey: KILMYLIEDDDYPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.38, ALogP 1.79, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(-c2ccc(C)cc2)no1
InChIKey: SIQCNUPDSPZZFQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.34, ALogP 3.91, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(c3ccc(CO)cc3)C=C2C1=O
InChIKey: OVQWHTRCOLSPIM-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 23460 nM (pChEMBL 4.630000114440918)
Descriptors: MW 451.48, ALogP 2.51, HBA 8, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: BOAIOQXMSFCCHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.41, ALogP 3.3, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1ccc(CN2C(=O)C3CSCN3c3ccc(C(F)(F)F)cc32)cc1
InChIKey: WVUFPZZDAJWELK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.42, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: SBWWJGMNCQQHKA-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 414.85, ALogP 4.5, HBA 7, HBD 0, PSA 91.52, QED 0.29
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: SUWNHLRYNSHECH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  5960 nM (pChEMBL 5.224999904632568)
Descriptors: MW 416.52, ALogP 3.9, HBA 7, HBD 1, PSA 81.42, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: ACGXHQUHVCDFCW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.42, ALogP 3.3, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): COc1ccc(C2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1
InChIKey: QFZPAMYAKZZCOC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.45, ALogP 4.6, HBA 4, HBD 1, PSA 68.39, QED 0.65
Compound (SMILES): CC1Cc2cc(/C=C3/SC(=S)NC3=O)ccc2O1
InChIKey: ZTFFGGBARGYXIJ-IZZDOVSWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 277.37, ALogP 2.5, HBA 4, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccnc2)CC1
InChIKey: FBMNOWAAYQYJRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.48, ALogP 3.48, HBA 5, HBD 0, PSA 51.66, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: GPJPBVZSMJBQEG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.52, ALogP 2.33, HBA 7, HBD 1, PSA 107.31, QED 0.61
Compound (SMILES): O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)n1)c1ccc(Br)cc1
InChIKey: DTRZMEGOPSPDEB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 561.18, ALogP 4.69, HBA 7, HBD 0, PSA 99.63, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Cl)cc2Cl)NC(S)=N1
InChIKey: QWHACPRBLFVEFA-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 393.3, ALogP 4.23, HBA 4, HBD 3, PSA 66.38, QED 0.68
Compound (SMILES): CN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: MBJXBYVPWYHBLY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 231.25, ALogP 0.84, HBA 4, HBD 1, PSA 58.1, QED 0.83
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)NCCC3=CCCCC3)nc3ccccc3c2=O)CC1
InChIKey: LVXOMMOCZYAUFE-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 498.65, ALogP 4.29, HBA 7, HBD 1, PSA 93.53, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)ON=C(N)c2nonc2N)cc1
InChIKey: SKRRICRMAHOXOU-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 261.24, ALogP 0.44, HBA 7, HBD 2, PSA 129.62, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCOCC1
InChIKey: KLAQNCVNXUTFQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.73, ALogP 2.98, HBA 5, HBD 0, PSA 85.82, QED 0.63
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccc(C)s3)ccc2Cl)cc1
InChIKey: OMVNSALOVMFKHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.99, ALogP 3.89, HBA 6, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): COc1ccc2c(CC(=O)NCC3CCC(C(=O)O)CC3)cc(=O)oc2c1
InChIKey: LBLFHHDKTGQRRO-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 373.41, ALogP 2.35, HBA 5, HBD 2, PSA 105.84, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCC(Cc4ccccc4)CC3)cnn2-c2ccc(F)cc2)CC1
InChIKey: UUGKEPVILHICLL-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 589.76, ALogP 5.81, HBA 6, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(CNC(=O)CN(C)Cc3ccccc3)on2)cc1
InChIKey: SNIWDIHXWLYMHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 3.1, HBA 5, HBD 1, PSA 67.6, QED 0.66
Compound (SMILES): CC1=Nc2cc(C(=O)NCc3ccccc3Cl)ccc2Sc2c(C)ccc(C)c21
InChIKey: MDCPZGXKCAZMGV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.97, ALogP 6.49, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIKey: FHNYKTXNRALZEC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.48, ALogP 2.38, HBA 8, HBD 2, PSA 106.43, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2O)c1C
InChIKey: BRCULNLBELTSHR-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 241.29, ALogP 3.26, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1
InChIKey: RBKFAWSOXVFXMI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.49, ALogP 2.42, HBA 4, HBD 2, PSA 87.9, QED 0.83
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Br)o1
InChIKey: MAAURARLZNEXJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.15, ALogP 3.03, HBA 3, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)c2ccccc2S3(=O)=O)cc1
InChIKey: KFUGGSPXCFSQNR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 524.64, ALogP 5.27, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(O)c3)nc21
InChIKey: BYSYCFBZEHCSAR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 92.93, QED 0.54
Compound (SMILES): CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1=O
InChIKey: FZCGIRNYLGVUGK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.35, ALogP 0.45, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=S(=O)(c1cccs1)N1CCc2ccccc2C1
InChIKey: KHXJIMUYAWIMRC-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 279.39, ALogP 2.5, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCN(Cc1ccncc1)Cc1c(O)ccc2ccccc12
InChIKey: WVELZHAEBOZGQP-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 292.38, ALogP 3.96, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: VZZWMNDENOXRQR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 493.63, ALogP 3.17, HBA 5, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): OCC1(CCOc2ccccc2)CCN(Cc2cc(Cl)ccc2O)CC1
InChIKey: GZMWPCXDZJNORB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.9, ALogP 4.09, HBA 4, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)c(OC)c1
InChIKey: RFMVSHFCMYFNLC-VIZOYTHASA-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 470.28, ALogP 3.61, HBA 5, HBD 2, PSA 100.73, QED 0.45
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(/N=C(\N)Nc3ccc(C)c(C)c3)n2)cc1
InChIKey: NGVSJWLMTIJFKU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.52, ALogP 4.46, HBA 5, HBD 3, PSA 96.42, QED 0.34
Compound (SMILES): O=C(NNc1ncnc2sccc12)c1ccc(Cl)cc1
InChIKey: BZOUBPPTULTSBQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.76, ALogP 3.1, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): COc1ccc(COC(=O)NNC(=O)c2ccccc2Cl)cc1
InChIKey: BUHKXKDKPHMZAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.76, ALogP 2.92, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: JMWDXUQHABRXKR-UHFFFAOYSA-M
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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 302.4, ALogP 3.76, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): CCOC(=O)C(CCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC
InChIKey: GJBXUOHJRBWYTG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.53, ALogP 0.55, HBA 10, HBD 2, PSA 163.4, QED 0.14
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4cc(C)on4)nc3)nc2c1
InChIKey: VJVIPZICOYQWJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 3.96, HBA 6, HBD 2, PSA 96.7, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIKey: OGRCGUSIPZQJLP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.34, ALogP 3.34, HBA 5, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LARSRNLZBNNPEQ-ITNKIYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 714.66, ALogP 5.78, HBA 7, HBD 0, PSA 90.31, QED 0.19
Compound (SMILES): CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(C)CC1
InChIKey: NRNJUMUIHULYBM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.48, ALogP 0.97, HBA 5, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Cc1cc(Cl)ccc1-n1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: RRFBMBYXYJTWME-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.85, ALogP 5.18, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)c1ccccc1O)c1ccccc1
InChIKey: XMPQHWJCIKZCER-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 356.42, ALogP 2.41, HBA 4, HBD 3, PSA 87.66, QED 0.6