lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCCCC1)cn2C
InChIKey: JKSPWZKIDUEJIE-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.59, ALogP 1.78, HBA 6, HBD 1, PSA 91.72, QED 0.65
Compound (SMILES): CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccccc3)nn21
InChIKey: DRUCBXZKEXOILQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.53, ALogP 5.27, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CN1CCC[C@@H](CC2c3ccccc3Sc3ccccc32)C1
InChIKey: MJFJKKXQDNNUJF-HNNXBMFYSA-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 309.48, ALogP 5.02, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc(N(C)C)cc1
InChIKey: FOTHETZUKFMLCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.63, ALogP 5.69, HBA 6, HBD 0, PSA 72.22, QED 0.27
Compound (SMILES): CCN(CC)c1nc(C#N)nc(N(CC)CC)n1
InChIKey: HQUSCNPBGZVMTK-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 248.33, ALogP 1.44, HBA 6, HBD 0, PSA 68.94, QED 0.76
Compound (SMILES): O=C(CCC(=O)N1CCSc2ccccc21)NCCc1ccccc1
InChIKey: GVTZKAUGPPOYFL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.48, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1ccc(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: JWWBYBDTASTVNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.78, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1
InChIKey: VXEDOXDHXQMWHR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay A: DHODH enzyme assays were performed with 6 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 1 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 100 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl). A stock solution of 20 mM DCIP was prepared in enzyme buffer and filtered through Whatman paper just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 3 min for an hour.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.4, ALogP 3.14, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): Cc1nonc1CN(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1
InChIKey: WOSMFVVGKIAPPZ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.5, ALogP 3.09, HBA 7, HBD 0, PSA 84.59, QED 0.58
Compound (SMILES): O=C(NNc1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MCTKRUAYZXTKJF-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 353.23, ALogP 4.75, HBA 4, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): NC[C@H](CS(=O)(=O)O)c1ccc(Cl)cc1
InChIKey: JYLNVJYYQQXNEK-MRVPVSSYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 249.72, ALogP 1.27, HBA 3, HBD 2, PSA 80.39, QED 0.79
Compound (SMILES): Cc1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: UJFWIBGFQVTPRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 4.6, HBA 7, HBD 1, PSA 73.07, QED 0.56
Compound (SMILES): Cc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CCC3
InChIKey: MXDDROHGPFIQMI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.51, ALogP 2.88, HBA 6, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1CCS(=O)(=O)C1
InChIKey: RBESGAKGOWEJMS-ZROIWOOFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.99, ALogP 2.23, HBA 6, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccco2)cc1
InChIKey: UCZWDKMTTOKFSY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.37, ALogP 2.07, HBA 4, HBD 1, PSA 76.38, QED 0.89
Compound (SMILES): Cc1c([C@H]2[C@@H](CC#N)C2(C)C)c2ccccc2n1C
InChIKey: GWHQYOJSBYMNPX-CZUORRHYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.36, ALogP 4.14, HBA 2, HBD 0, PSA 28.72, QED 0.79
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: DIJZRZNNQPKHLW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.34, ALogP 2.16, HBA 6, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1
InChIKey: ZLJRPHNLIISVDP-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 416.46, ALogP 0.66, HBA 9, HBD 2, PSA 120.02, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCC(=O)NCc2ccco2)sc2c1CCCC2
InChIKey: BRTDBTWVPWWWOI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 3.43, HBA 6, HBD 2, PSA 97.64, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1
InChIKey: UJSNJPQTROYYLP-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 453.36, ALogP 2.67, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GGQYGTAZQQHVTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.47, ALogP 3.06, HBA 6, HBD 0, PSA 71.58, QED 0.66
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)cc1OCC
InChIKey: VFLCETYVMDBLJW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.64, ALogP 5.3, HBA 6, HBD 1, PSA 63.69, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2C)o1
InChIKey: WUYBEHBGEDTEFY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CCc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)o1
InChIKey: RSXXTOHSWYNGAQ-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 405.5, ALogP 4.88, HBA 5, HBD 1, PSA 67.6, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc1
InChIKey: QJCYPOCYORLWHQ-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 408.91, ALogP 5.81, HBA 4, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)nnn1-c1nonc1N
InChIKey: MYIYXJGHGYOALD-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 300.28, ALogP 0.9, HBA 9, HBD 1, PSA 121.95, QED 0.7
Compound (SMILES): Cc1cc(C)n(CC(O)COc2ccccc2[N+](=O)[O-])n1
InChIKey: IOVJOXZKFTZDAO-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 291.31, ALogP 1.85, HBA 6, HBD 1, PSA 90.42, QED 0.65
Compound (SMILES): CC1=CC(C)C2C(=O)N(O)C(=O)C2C1
InChIKey: QQPOHGCVHYUWIL-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 195.22, ALogP 0.96, HBA 3, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1
InChIKey: DCCXPTQVFZFDSG-PTNGSMBKSA-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 294.31, ALogP 2.16, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C(Oc1ccc(F)cc1)c1nc(SCc2ccccc2F)ncc1Cl
InChIKey: ZJBVQDGYNGRFPO-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 392.81, ALogP 4.92, HBA 5, HBD 0, PSA 52.08, QED 0.27
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nc3nc(-c4cc(OC)cc(OC)c4)nn3c2C)cc(OC)c1
InChIKey: DFVOLTJCNPPSHE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.55, ALogP 4.01, HBA 9, HBD 1, PSA 109.1, QED 0.37
Compound (SMILES): Cc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCC(C)CC5)ccc4n3)CC2C)c1
InChIKey: OJGIXCUJMYHODG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.66, ALogP 4.68, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nc2c1
InChIKey: KZNRPGURJWZXNO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.45, ALogP 6.53, HBA 6, HBD 1, PSA 111.41, QED 0.24
Compound (SMILES): O=C(NCc1ccco1)c1cccc2ccccc12
InChIKey: WAGGSZIYRDGEAX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.28, ALogP 3.36, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O
InChIKey: OKNLSSREDKFVFW-OQLLNIDSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.44, ALogP 1.35, HBA 7, HBD 1, PSA 99.73, QED 0.63
Compound (SMILES): CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccccc4)C(=O)N23)cc1
InChIKey: KXRUYZUYXYJQFC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.65, ALogP 3.79, HBA 7, HBD 2, PSA 106.47, QED 0.45
Compound (SMILES): CN(C)c1ccc(C2SCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OGIDQGBAHBAGGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 3.55, HBA 5, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2)C1
InChIKey: SLTGFUYXDXBXDR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.38, ALogP 1.7, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1cccc2nc(CSc3nc4ccccc4o3)cn12
InChIKey: ZVDHPXUNUSZACG-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.37, ALogP 4.08, HBA 5, HBD 0, PSA 43.33, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)C2CC(c3ccccc3O)=NO2)cc1OC
InChIKey: PLDXORSZPDEGOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.35, ALogP 2.54, HBA 6, HBD 2, PSA 89.38, QED 0.87
Compound (SMILES): Cc1c(O)ccc2cc(S(=O)(=O)c3ccccc3)c(=O)oc12
InChIKey: LGPZYJHDMLYRMZ-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 316.33, ALogP 2.64, HBA 5, HBD 1, PSA 84.58, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: UELJRAUILSLRDJ-DEOSSOPVSA-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 540.58, ALogP 2.97, HBA 7, HBD 3, PSA 139.48, QED 0.23
Compound (SMILES): CCOc1ccc(C2CC(=O)NC(SC)=C2C#N)cc1
InChIKey: PPVUZHPSNFNHQP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.37, ALogP 2.79, HBA 4, HBD 1, PSA 62.12, QED 0.93
Compound (SMILES): COc1ccc(N2CCN(C(c3ccc4ncccc4c3)c3nnnn3C(C)(C)C)CC2)cc1
InChIKey: GOVKENBJNVMCAB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.58, ALogP 3.9, HBA 8, HBD 0, PSA 72.2, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1
InChIKey: POGSUAIPYLHIFX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.62, ALogP 2.12, HBA 8, HBD 1, PSA 92.59, QED 0.46
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZUUJIFMBQUJNSR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.44, ALogP 2.16, HBA 8, HBD 1, PSA 106.31, QED 0.54
Compound (SMILES): CC(=O)N1CCC2(CC1)NC(=O)N(c1ccccc1)N2
InChIKey: UEBLNYKTYORODX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4995 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.32, ALogP 1.06, HBA 3, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): Fc1ccccc1Nc1c2c(nc3ccccc13)CCC2
InChIKey: APZFLTHBNICOMQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.33, ALogP 4.61, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COC(CC(=O)NN=C(S)Nc1ccccc1)OC
InChIKey: COCNKVYDMBZSGF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.35, ALogP 1.42, HBA 4, HBD 3, PSA 71.95, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)N(CC2CC2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1ccccc1
InChIKey: DQOMSZWDRBKRND-QFIPXVFZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.5, ALogP 5.06, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)C3CC(c4ccccc4)=C4C5C=CC(C6C(=O)N(c7ccc(C)cc7)C(=O)C56)C4C3C2=O)cc1
InChIKey: DAOOMLMAPFAKCT-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 554.65, ALogP 5.5, HBA 4, HBD 0, PSA 74.76, QED 0.32
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1
InChIKey: QDYMHZHYDQJVLN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.39, ALogP 3.97, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC1(CC(=O)NNC(=O)Nc2ccccc2)OCCCO1
InChIKey: AAQURUJTJUCVCP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.32, ALogP 1.38, HBA 4, HBD 3, PSA 88.69, QED 0.73
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIKey: NVWKRGDNBWEZOY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.44, ALogP 1.29, HBA 6, HBD 1, PSA 102.01, QED 0.79
Compound (SMILES): N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1
InChIKey: BCGBQUPVMUGVOU-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 418.2, ALogP 4.96, HBA 5, HBD 1, PSA 75.01, QED 0.67
Compound (SMILES): Cc1oc(-c2cccs2)nc1CN1CCN(CCC(C)C)C(CCO)C1
InChIKey: GSOQTFCHZNBHNZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.55, ALogP 3.63, HBA 6, HBD 1, PSA 52.74, QED 0.76
Compound (SMILES): Cc1nnc(SCc2ccccn2)n(N)c1=O
InChIKey: BZWYWTANUKIEGV-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 249.3, ALogP 0.35, HBA 7, HBD 1, PSA 86.69, QED 0.62
Compound (SMILES): CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: TUCQSPHSWWTUFY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.67, ALogP 2.15, HBA 6, HBD 1, PSA 90.03, QED 0.55
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCC3CCCC3)cc2)c1C
InChIKey: PIRHVRNZLHIYMB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 391.49, ALogP 4, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): COc1cccc(-n2cc(C(=O)Oc3cccc(C(F)(F)F)c3)c3ccccc3c2=O)c1
InChIKey: RETUWLUGOVHUCX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.39, ALogP 5.24, HBA 5, HBD 0, PSA 57.53, QED 0.32
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NC3=Nc4ccccc4N=C(C)C3c3ccccc3)CC2)c1
InChIKey: CMWSHPPGWRQPLD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 481.6, ALogP 4.55, HBA 6, HBD 1, PSA 69.53, QED 0.58
Compound (SMILES): Oc1ccccc1N1CCN(c2ncccn2)CC1
InChIKey: ZZFWEWHVVVNHPF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.31, ALogP 1.51, HBA 5, HBD 1, PSA 52.49, QED 0.88
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21
InChIKey: FLZZJDFSFDCJPM-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 399.45, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1
InChIKey: PNSGOMNGSBJFEK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.27, ALogP 4.33, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2nc(N3CCCCC3)nc(O)c2C#N)cc1
InChIKey: RPEQRRUOKCBHNN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.41, ALogP 3.83, HBA 5, HBD 1, PSA 73.04, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)cc1
InChIKey: DJDNWIKWROBVEH-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 359.39, ALogP 2.54, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: LWYTWBKZGIAWGG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.5, ALogP 4.52, HBA 4, HBD 2, PSA 76.02, QED 0.48
Compound (SMILES): CCOc1ccccc1NCc1cc(=O)oc2cc(C)c(O)cc12
InChIKey: XUDWCPVMNXGEQO-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 325.36, ALogP 3.82, HBA 5, HBD 2, PSA 71.7, QED 0.7
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc2c(c1)OCO2
InChIKey: REEDOYRYLZBHGN-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 374.37, ALogP 0.88, HBA 6, HBD 1, PSA 102.01, QED 0.85
Compound (SMILES): O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ccccn1
InChIKey: PPCMRBQEVVWHDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 539.8, ALogP 4.93, HBA 3, HBD 0, PSA 50.27, QED 0.29
Compound (SMILES): O=C1CCSC2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccccc1
InChIKey: WSPZKBAYHGXCMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.5, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
InChIKey: JMFUQJLROULNKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.54, HBA 6, HBD 0, PSA 62.19, QED 0.58
Compound (SMILES): C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O
InChIKey: LYUZYPKZQDYMEE-WDZFZDKYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.4, ALogP 3.45, HBA 7, HBD 0, PSA 92.04, QED 0.45
Compound (SMILES): CC1CN(S(=O)(=O)c2csc(C(=O)Nc3ccccc3)c2)CC(C)O1
InChIKey: BDYTZIITBNJYJX-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 380.49, ALogP 2.8, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIKey: USKFLYHRAPETSM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.44, ALogP 4.09, HBA 6, HBD 1, PSA 78.15, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccco3)C(=O)N12
InChIKey: LFVSMFWZFYWGAI-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 566.04, ALogP 4.37, HBA 8, HBD 2, PSA 125.6, QED 0.4
Compound (SMILES): CN(C)C(=O)C(OC(=O)c1ccc2c(c1)CCCC2)c1ccccc1
InChIKey: WTXFUTOVKZUSJN-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 337.42, ALogP 3.55, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZREQSHQZNKPOIB-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 354.84, ALogP 4.47, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1cccc(F)c1
InChIKey: OAJBSOPCLHQZBJ-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 413.38, ALogP 4.05, HBA 5, HBD 1, PSA 82.04, QED 0.26
Compound (SMILES): O=C(c1cccs1)c1coc2ccc(O)cc12
InChIKey: WUVWVWAZLNEFCT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 244.27, ALogP 3.43, HBA 4, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1C
InChIKey: XUAOJFSMKRORCT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 341.37, ALogP 2.97, HBA 4, HBD 2, PSA 101.34, QED 0.62
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: MZAMQYQULKHFKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.31, ALogP 1.91, HBA 5, HBD 2, PSA 101.93, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: DOEVZRCJEATUDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.46, ALogP 2.41, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
InChIKey: WDKQLYHQNBQDHB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.27, ALogP 0.68, HBA 4, HBD 1, PSA 75.6, QED 0.7
Compound (SMILES): Cc1ccc(NC(=S)N(N)CCO)cc1
InChIKey: DLKKBXIXKPTCHZ-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 225.32, ALogP 0.86, HBA 3, HBD 3, PSA 61.52, QED 0.4