lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)ccc2=O)c1
InChIKey: STGCGGLHMIMYJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 3.73, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc1CO2
InChIKey: PWWNJVQQLIZPHT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.95, ALogP 5.23, HBA 4, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OC1CCCCC1=O
InChIKey: ASTBRDXUFTWUTD-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 354.75, ALogP 2.03, HBA 6, HBD 1, PSA 115.61, QED 0.49
Compound (SMILES): COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CCO)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O
InChIKey: WPJDQMFYGXHZLM-PIXQIBFHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 509.52, ALogP 0.06, HBA 8, HBD 1, PSA 137.67, QED 0.41
Compound (SMILES): COc1ccccc1CNC(=O)C(NS(=O)(=O)c1cccs1)C(C)C
InChIKey: YLHIRYVPGDPGBN-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 382.51, ALogP 2.38, HBA 5, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1
InChIKey: SHZSADZRVMGPOK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)COc3ccc(F)cc3)nc2s1
InChIKey: UEZGYEUTKXBSFU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 2.33, HBA 7, HBD 0, PSA 69.9, QED 0.66
Compound (SMILES): Cc1ccc2cccc(OCc3ccc(Br)cc3)c2n1
InChIKey: NBCZVMLLGMNWAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.21, ALogP 4.88, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1
InChIKey: FBWJCNFPBHEHGQ-GOTSBHOMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 506.38, ALogP 6.02, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): CC1CCN(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)c3ccccc23)CC1
InChIKey: IAANIVSYPOYMDH-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 491.97, ALogP 3.85, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(-c4ccccc4)nc3OC)no2)c1
InChIKey: YPHACUTWPUHVDI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.39, ALogP 4.48, HBA 6, HBD 0, PSA 70.27, QED 0.52
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(=O)C=C4CC(O)CC[C@@]4(C)C3CC[C@@]12C
InChIKey: YIKKMWSQVKJCOP-JLASXRIXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.65, ALogP 6.57, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)o1
InChIKey: RISXJWSXQIVBKH-YRNVUSSQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.72, ALogP 3.79, HBA 3, HBD 1, PSA 66.03, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: RXUSEZZZIHWVMC-AWNIVKPZSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 293.67, ALogP 2.19, HBA 7, HBD 2, PSA 113.54, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC2
InChIKey: ATXFOQFFZGGCHI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.51, ALogP 4.98, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IQGAWVGVJMPFPD-PYIRXZPZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 667.75, ALogP 5.93, HBA 6, HBD 0, PSA 81.08, QED 0.22
Compound (SMILES): CCCCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIKey: NIKAMBWYHURJTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.4, ALogP 2.78, HBA 5, HBD 0, PSA 61.83, QED 0.31
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C)nc3nc(-c4ccco4)nn23)c1
InChIKey: CXLRLPJQQPPDFA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.37, ALogP 4.05, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NC(=O)c4nsc5ccccc45)cc3)CC2)c1
InChIKey: FJLMMPNUVHJFGL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.6, ALogP 5.13, HBA 5, HBD 1, PSA 65.54, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)oc3ccccc23)c1
InChIKey: WCZNOWYXWNYPNT-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 457.51, ALogP 5.1, HBA 4, HBD 1, PSA 65.79, QED 0.46
Compound (SMILES): CC1C(=O)OC2C1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213
InChIKey: GTDIWCITYRGAKM-MJRYAINQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.31, ALogP 1.63, HBA 4, HBD 0, PSA 55.9, QED 0.49
Compound (SMILES): C=Cc1ccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1
InChIKey: KGWDRHPBKFXYNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492, ALogP 4.46, HBA 6, HBD 0, PSA 64.31, QED 0.42
Compound (SMILES): CC(C)NC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1
InChIKey: DZFUBCVDJCIKLC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.96, ALogP 4.69, HBA 5, HBD 2, PSA 84.23, QED 0.49
Compound (SMILES): C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C1CCCC1
InChIKey: RXDVZAPLJRNAQU-BDQQHZENSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.6, ALogP 3.52, HBA 6, HBD 2, PSA 100.9, QED 0.63
Compound (SMILES): Cc1c(OCC(=O)N2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: JGOQQRJLZBEXQB-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 385.42, ALogP 2.29, HBA 5, HBD 1, PSA 97.05, QED 0.81
Compound (SMILES): CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3C12
InChIKey: YMUOZXZDDBRJEP-MSOMCAFNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 262.3, ALogP 1.39, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)c(C)c1
InChIKey: CHBMMDDGKJDAKW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.56, ALogP 4.42, HBA 6, HBD 1, PSA 63.05, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)c1
InChIKey: MHSWZHDMOSRCJA-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 475.6, ALogP 5.26, HBA 7, HBD 2, PSA 96.87, QED 0.35
Compound (SMILES): CC1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: PTHPXKRBFVZEEA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.78, ALogP 4.34, HBA 7, HBD 0, PSA 103.65, QED 0.49
Compound (SMILES): C[C@@H](C(=O)NCCF)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: LEJDQLMEJBEQHE-ONOGEGBSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.51, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N1CCN(CCc2ccncc2)CC1
InChIKey: WYYQOWAAVISPMH-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 370.41, ALogP 1.76, HBA 6, HBD 0, PSA 88.81, QED 0.54
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(F)c1
InChIKey: DGAZTAVQFAALLG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.4, ALogP 0.95, HBA 7, HBD 1, PSA 101.49, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: JHIAEBIFINNFEM-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 524.67, ALogP 2.1, HBA 7, HBD 2, PSA 125.12, QED 0.49
Compound (SMILES): CCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1
InChIKey: GSJOXTADKUOORM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.46, ALogP 4.18, HBA 7, HBD 0, PSA 85.53, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2SCC(=O)c2ccccc2)cc1
InChIKey: BQWSSYIFRMIDOY-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 467.54, ALogP 5.6, HBA 6, HBD 0, PSA 77.24, QED 0.26
Compound (SMILES): Cc1ccc(-n2c(/C=C\c3ccc(F)cc3)nc3ccccc3c2=O)cc1Cl
InChIKey: APTSIMXPPUJIKI-LCYFTJDESA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.85, ALogP 5.66, HBA 3, HBD 0, PSA 34.89, QED 0.45
Compound (SMILES): CCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cn3)cc2)cc1
InChIKey: GFFCDFMSSXNGBW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.47, ALogP 5.71, HBA 4, HBD 0, PSA 48.42, QED 0.37
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: PRDFGMJLAZWUGM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.52, ALogP 2.66, HBA 8, HBD 0, PSA 76.38, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c2)no1
InChIKey: FPDUQAGQHVZOBC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.54, ALogP 3.21, HBA 6, HBD 1, PSA 105.4, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)c3ccccc3n3nncc23)c1
InChIKey: IQDCGWPZNUWENW-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 347.38, ALogP 2.3, HBA 6, HBD 1, PSA 81.29, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccc(C)cc3)nc3n[nH]c(-c4ccccc4)c23)cc1OC
InChIKey: GXYJLIZNLYXNCD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 492.58, ALogP 5.59, HBA 5, HBD 2, PSA 89.13, QED 0.29
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIKey: SXRBMAGVOODAKS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 484.55, ALogP 3.68, HBA 6, HBD 0, PSA 96.61, QED 0.55
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)cn1
InChIKey: PHCZIRICNOBDLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 2.92, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCc3ccccc3)c3ccccc3c2=O)cc1
InChIKey: XIADAGFTAQXFQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.44, ALogP 3.93, HBA 4, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)c(OC)c1
InChIKey: HQQRSHQIDVLSPW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 2.35, HBA 6, HBD 1, PSA 76.58, QED 0.9
Compound (SMILES): COc1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: PAXRIVFOZGFVNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.26, ALogP 2.61, HBA 5, HBD 1, PSA 77.29, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UOESPDBFJAVUEY-RQFJBILSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.72, ALogP 3.62, HBA 7, HBD 1, PSA 92.08, QED 0.29
Compound (SMILES): CCCS(=O)(=O)NCCc1sc2nc(-c3ccc(F)cc3)nn2c1C
InChIKey: PNCVESPBDOVDFC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.49, ALogP 2.78, HBA 6, HBD 1, PSA 76.36, QED 0.68
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)C1=COCCO1
InChIKey: DAZRMRKEWHZAIB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.41, ALogP 2.66, HBA 7, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)c(OC)c1
InChIKey: KBLIPTCCPDKSAU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.57, ALogP 5.66, HBA 6, HBD 2, PSA 72.73, QED 0.5
Compound (SMILES): c1ccc(CN2CCCC3(CCNCC3)C2)cc1
InChIKey: QIQMOZPPWNBFSR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.38, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): O=C(CSc1nncn2c1cc1occc12)Nc1ccc(F)c(Cl)c1
InChIKey: BOQQEUHOAYHWLK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.8, ALogP 4, HBA 6, HBD 1, PSA 72.43, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3ccccc32)cc1OC
InChIKey: UEKCNTXJXCCAEX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.51, ALogP 3.41, HBA 6, HBD 1, PSA 73.97, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCC(C)c3ccccc3)c(=O)c21
InChIKey: PAQXNKHLIPZDIX-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 464.57, ALogP 4.63, HBA 5, HBD 1, PSA 68.92, QED 0.38
Compound (SMILES): CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIKey: GGAPVSCGYJFFOX-WQRBODPMSA-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 446.57, ALogP 2.88, HBA 7, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: XTNAOHAKZDDSSA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.43, ALogP 4.41, HBA 5, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: GNZOITMEADSBQC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 547.66, ALogP 4.49, HBA 7, HBD 0, PSA 101.12, QED 0.48
Compound (SMILES): C=CCc1ccc(OCCn2nnc3ccccc32)c(OC)c1
InChIKey: WYKSQHYQEJPBGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 3.25, HBA 5, HBD 0, PSA 49.17, QED 0.63
Compound (SMILES): COC(=O)COc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1
InChIKey: UAIRZNCMKSUUPX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 401.42, ALogP 4.3, HBA 7, HBD 2, PSA 93.57, QED 0.37
Compound (SMILES): CNC(=O)c1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: ZAPJETBEYQNSCT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.48, ALogP 2.98, HBA 6, HBD 2, PSA 102.32, QED 0.48
Compound (SMILES): O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1
InChIKey: BBVMWNXYLUKSDX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.39, ALogP 3.95, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: JQYFVEYYPHTNLR-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 348.79, ALogP 5.4, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)Nc2sccc2C#N)cc1
InChIKey: UQLSIRSJDDADCB-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18920 nM (pChEMBL 4.7230000495910645)
Descriptors: MW 345.45, ALogP 3.24, HBA 5, HBD 2, PSA 81.99, QED 0.84
Compound (SMILES): CCc1nn2c(-c3ccccc3OC)ccnc2c1-c1ccc(F)cc1
InChIKey: VEWXETAVCSGKAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.39, ALogP 4.77, HBA 4, HBD 0, PSA 39.42, QED 0.53
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21
InChIKey: WJUUHRHDGJFIEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.35, ALogP 4.57, HBA 4, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: WUEQHQOXCXEJSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.39, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1Cl
InChIKey: YEEXTDCGAKZMRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.94, ALogP 4.32, HBA 8, HBD 1, PSA 95.47, QED 0.38
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N4CCC[C@H]4C(=O)O)C(=O)N23)cc1
InChIKey: RRJWTPLXCYHWGJ-QIELNMHASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 564.6, ALogP 4.35, HBA 5, HBD 2, PSA 123.25, QED 0.35
Compound (SMILES): CCN(C(=O)CSc1nc(-c2ccccc2)no1)c1ccccc1
InChIKey: OXYNAXKKUNFOCH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.42, ALogP 3.88, HBA 5, HBD 0, PSA 59.23, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: MXTBIAMIBPGPTK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.51, ALogP 5.28, HBA 6, HBD 2, PSA 99.03, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccccc2)c2ccc(C)cc2)cc1OC
InChIKey: PBMNJJPMQGGQBG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.58, ALogP 4.08, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): N[C@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-IUCAKERBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)c1
InChIKey: BDNAALFRELRLHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457, ALogP 5.19, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: QVTOMRNVXJVGEK-FACXMYINSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 741.88, ALogP 6.81, HBA 10, HBD 1, PSA 134.22, QED 0.06
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NC5CCC(C)CC5)CC4)nnc(C)c3c2C)cc1
InChIKey: QPXYWERLVZMONZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.63, ALogP 4.65, HBA 6, HBD 1, PSA 75.94, QED 0.61
Compound (SMILES): COCCNc1cc(-c2ccccc2CN(C)C)ncn1
InChIKey: FNOIWJKMPBIOGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 286.38, ALogP 2.26, HBA 5, HBD 1, PSA 50.28, QED 0.79
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc(O)c4ccccc4n3)CC2)c1
InChIKey: BBFPMSVIONSKSL-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 454.55, ALogP 2.42, HBA 6, HBD 1, PSA 103.7, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)Nc1ccc(F)c(F)c1
InChIKey: HECLELNRYHDTCV-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 348.33, ALogP 3.14, HBA 6, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCC(C)C1
InChIKey: QGMOYSAIMYSPRW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.44, ALogP 3.08, HBA 5, HBD 0, PSA 72.64, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1F
InChIKey: HDFAPGOPZZINKH-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 380.44, ALogP 4.37, HBA 3, HBD 0, PSA 49.74, QED 0.67
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)c1
InChIKey: JJYOEWYMRLLXCP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.95, ALogP 3.55, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): COc1ccc(Cc2c(C)nn(-c3nc(C)c(C(=O)Nc4ccc(C)cc4C)s3)c2C)cc1
InChIKey: CMTYYGRYABFUON-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.6, ALogP 5.72, HBA 6, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): CC1=C2[C@@H](O)[C@H]([C@@H](C)C(=O)NCCC(C)C)CC[C@@]2(C)C=CC1=O
InChIKey: VZTKKBZCBOZPNT-VQUGOPFGSA-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 333.47, ALogP 3.02, HBA 3, HBD 2, PSA 66.4, QED 0.81