lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: MVUXXTPHNDUXSF-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  10.7 nM (pChEMBL 7.9710001945495605)
Descriptors: MW 387.96, ALogP 4.62, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2Cc2ccc3c(c2)OCO3)cc1
InChIKey: MAWGELFOGJMLQQ-MXNGAVTRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 589.66, ALogP 6.28, HBA 7, HBD 0, PSA 73.13, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)cc1
InChIKey: FZUXHKGTSIJGLX-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 516.05, ALogP 3.29, HBA 8, HBD 0, PSA 87.88, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C(=O)OC(C(=O)Nc1ncc(Cc3ccc(C(C)C)cc3)s1)C2
InChIKey: FHNSWDYLIGJIBB-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 420.53, ALogP 4.89, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1C1CC1
InChIKey: BBJXTSRKSJFTLQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.3, ALogP 2.27, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21)NCc1ccccc1Cl
InChIKey: VUFLHQGSIALNKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.95, ALogP 4.72, HBA 4, HBD 1, PSA 68.17, QED 0.42
Compound (SMILES): Cc1ccc(CN(C)C(=O)CN2C(=O)NC3(CCCC3)C2=O)o1
InChIKey: GTTOVPCDGBLACS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.36, ALogP 1.41, HBA 4, HBD 1, PSA 82.86, QED 0.85
Compound (SMILES): O=C(O)C1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1
InChIKey: KXWMOBMALJDRAG-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 381.38, ALogP 2.65, HBA 5, HBD 1, PSA 97.05, QED 0.55
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1cc(C)[nH]c(=O)n1
InChIKey: IHKWLYQPVKIBDA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.4, ALogP 1.99, HBA 6, HBD 2, PSA 101.15, QED 0.47
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(Cl)c(Cl)c1
InChIKey: LMIZOKXDARLTKE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.22, ALogP 2.9, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)N1CCc2ccccc21
InChIKey: RNJOJHCZLRTOIS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 463.51, ALogP 3.07, HBA 6, HBD 0, PSA 66.23, QED 0.56
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: CQUNMROLUJQCJW-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 20209 nM (pChEMBL 4.690000057220459)
Descriptors: MW 476.23, ALogP 4.71, HBA 7, HBD 2, PSA 157.37, QED 0.39
Compound (SMILES): CCOc1ccc(-c2cccc(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)nn1
InChIKey: XUQKBHKPTITWDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.5, ALogP 4.27, HBA 5, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): O=c1c(N2CCc3ccccc3C2)csc2ccccc12
InChIKey: GQIWYJPUBJJSEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.39, ALogP 3.82, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: KSYOWJFKEKYULA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.61, ALogP 4.34, HBA 5, HBD 1, PSA 61.34, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: OQIKHDFSRDZPDC-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)Nc3ccc(C)c(Cl)c3)c2n1
InChIKey: FAMAKPRHKICWOD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.91, ALogP 4.54, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIKey: VPQJMIVAMJSYBK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.57, ALogP 4.4, HBA 6, HBD 0, PSA 80.23, QED 0.42
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN(C)Cc3ccccc3)c3ccccc3n2)cc1
InChIKey: WHTLSVDCIQYGCA-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 454.57, ALogP 5.24, HBA 5, HBD 2, PSA 66.49, QED 0.32
Compound (SMILES): O=C(NC(CC1CCCCC1)C(=O)O)c1ccccc1
InChIKey: UDKXGPFCAYZUJT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 2.84, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CCc1nn(CCCC(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)c2cc3occc3n12
InChIKey: SNOFQIICHQWSMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.54, ALogP 2.94, HBA 8, HBD 0, PSA 85.22, QED 0.42
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(O)cc2O)C1
InChIKey: ZOUMRSATBFNCJM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.41, ALogP 2.68, HBA 5, HBD 2, PSA 87.07, QED 0.82
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1
InChIKey: YINQTQYCEFSLDT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.52, ALogP 4.17, HBA 5, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(-n2cnnn2)c1)Nc1ccc(F)c(F)c1
InChIKey: GLVPTKRHCPFZOB-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 358.31, ALogP 1.31, HBA 6, HBD 2, PSA 101.8, QED 0.72
Compound (SMILES): CCCc1ccc(OCC(=O)Nc2scc(-c3cccs3)c2C(=O)OC)cc1
InChIKey: JKLFNCWQBMEBCZ-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 415.54, ALogP 5.23, HBA 6, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)COc2ccccc2Cl)n(-c2ccccc2)n1
InChIKey: HSNVVVKBZLAYAE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.9, ALogP 5.22, HBA 5, HBD 1, PSA 65.38, QED 0.43
Compound (SMILES): CCc1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2Cl)cc1
InChIKey: YDFJOQVSFWGPTF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.87, ALogP 4.82, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: INEWYSBMTXAZSW-BMPDOFJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.67, ALogP 5.48, HBA 6, HBD 0, PSA 53.85, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIKey: XFJGTQYKPGVJHT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5439 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.88, ALogP 4.31, HBA 5, HBD 1, PSA 96.26, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(C)csc3n2)c1
InChIKey: TUEMFKAJZVGDBV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.48, ALogP 4.2, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: BTFDXXQOGDQFDC-MRRFWGAOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 635.81, ALogP 6.69, HBA 8, HBD 0, PSA 82.48, QED 0.08
Compound (SMILES): COc1cccc(C(=O)NCC2OCCc3ccccc32)c1
InChIKey: CLDGIJRNBKDQEL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.35, ALogP 2.74, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(OC)c(OC)cc21
InChIKey: DZXOSGUYQQXCLH-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 429.47, ALogP 4.31, HBA 6, HBD 0, PSA 66.76, QED 0.41
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: UQWZYXONKKWDQJ-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 429.52, ALogP 4.1, HBA 6, HBD 1, PSA 81.81, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: SKYPUBPJTHFDNC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.51, ALogP 2.8, HBA 8, HBD 0, PSA 76.38, QED 0.45
Compound (SMILES): CCCN1CCN(C(=O)Cn2c(-c3cccs3)cc3cc(F)ccc32)CC1
InChIKey: NEANQBYDBWZAPB-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 385.51, ALogP 4.06, HBA 4, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl
InChIKey: RJXVKBLHTOBXCH-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 429.95, ALogP 2.36, HBA 6, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc1
InChIKey: FQUDJKVRNNSTOA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.42, ALogP 3.52, HBA 5, HBD 0, PSA 53.23, QED 0.55
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-YOFSQIOKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)nc3s2)cc1
InChIKey: VWHMHWIYVBMZEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.63, ALogP 3.47, HBA 8, HBD 0, PSA 80.04, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIKey: FIGMXIKPFHEJPS-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 361.47, ALogP 5.19, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCC(=O)c1ccc(C)cc1
InChIKey: NDMOJNIZFXAAOM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 388.41, ALogP 3.72, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1
InChIKey: QXBAVHFEBJFXBD-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 419.26, ALogP 5.38, HBA 4, HBD 2, PSA 80.57, QED 0.56
Compound (SMILES): CCOc1ccc(CNC(=O)c2cnc(SC)nc2CC)cc1
InChIKey: ZPMYKNMSCNINOJ-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 331.44, ALogP 3.09, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCN(c2cccc(C)c2C)CC1
InChIKey: XPGDZQMYDPFKNA-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 429.97, ALogP 4.25, HBA 4, HBD 0, PSA 52.98, QED 0.72
Compound (SMILES): COc1ccc2nc3c(nc2c1)C(=O)c1ccccc1-3
InChIKey: AJFGWGPGVILIGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.27, ALogP 2.85, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC(C)(C)CN(C)C
InChIKey: ILHVHPISYZEMSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.57, ALogP 4.6, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PQIUGEWLTFVHKV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.02, ALogP 3.21, HBA 5, HBD 0, PSA 65.86, QED 0.7
Compound (SMILES): Cc1cccc(-c2nc(N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)c1
InChIKey: OBRCEIRRFGDREA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.49, ALogP 5.07, HBA 4, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): CC(C)(CS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UWMLFTFRHALVNS-ZETCQYMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.32, ALogP 1.02, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCC2
InChIKey: FJHLJDGNPHUXSQ-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 475.4, ALogP 6.2, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: VTCOQFDDVUVXDY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 402.47, ALogP 0.86, HBA 5, HBD 1, PSA 103.44, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCc3cccs3)CC1)CC(C)O2
InChIKey: ABFFVLLOFZNWEV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 413.54, ALogP 3.79, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1C)C(=O)c1ccccc1S2
InChIKey: PCTNCQRYJPLDGF-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 466.95, ALogP 5.19, HBA 5, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCc2cccc(Cl)c2)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: OOWRMNBZZTYWMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.99, ALogP 5.35, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCc3cc(OC)ccc3OC)c3ccccc3c2=O)cc1
InChIKey: XGFRRBYQYXTMAL-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 458.51, ALogP 3.99, HBA 6, HBD 1, PSA 78.79, QED 0.43
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1
InChIKey: YSGASDXSLKIKOD-KRWDZBQOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.36, ALogP 2.22, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccoc2)c(OC)c1
InChIKey: CHVFXPFTSAHLOW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.37, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3n(CC(N)=O)c2=O)cc1
InChIKey: ZEJLQFPPVBXLTI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.92, ALogP 2.53, HBA 6, HBD 2, PSA 116.19, QED 0.44
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1
InChIKey: DTIACLZBGOTYEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.49, ALogP 1.47, HBA 4, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): CCN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C(C)C1
InChIKey: ALWFPCAUTXJWAT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 413.45, ALogP 0.71, HBA 8, HBD 0, PSA 127.13, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(COC(=O)C(CC)Oc2ccccc2)NC(=O)NC1C
InChIKey: PHVFKEALPQHOKK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.41, ALogP 1.91, HBA 6, HBD 2, PSA 102.96, QED 0.67
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc(F)cc4)o3)o2)cc1
InChIKey: JCIBHPGVPZOZEH-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 419.41, ALogP 5.15, HBA 7, HBD 1, PSA 93.45, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)cc1
InChIKey: RVPDZUKCRIKXAR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.95, ALogP 5.49, HBA 4, HBD 1, PSA 60.06, QED 0.44
Compound (SMILES): Cc1cccc([C@H]2[C@@H]3C=CCC[C@@]3(C)C(=O)N2Cc2ccccc2)c1
InChIKey: CJVYKLQZFNSTAU-QNWVGRARSA-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 331.46, ALogP 5.05, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCCC2
InChIKey: PJKWJAUJEHKTAW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.5, ALogP 4.46, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O
InChIKey: SGFCERQKVVMREN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.48, ALogP 5.48, HBA 7, HBD 4, PSA 128.2, QED 0.38
Compound (SMILES): CCOc1ccc(C2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC
InChIKey: BXXLPTMPJDQZOE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.55, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CC(C(C)(C)C)CC3)cc1
InChIKey: XWUPUDSOKJYGBF-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 372.53, ALogP 5.33, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1
InChIKey: FWNVHPJQCIUWCB-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 557.12, ALogP 3.88, HBA 6, HBD 0, PSA 82.93, QED 0.49
Compound (SMILES): CNc1ccnc(-c2ccccc2C)n1
InChIKey: HLOSZBCFRAYLIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 199.26, ALogP 2.49, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCCO4)cnn2-c2ccc(F)cc2)CC1
InChIKey: GMUZPIGIOGSATP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.58, ALogP 5.15, HBA 7, HBD 1, PSA 94.92, QED 0.51
Compound (SMILES): CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc(C(C)=O)c3)nc1=O)CCCC2
InChIKey: XYPIZNKDPCOXHY-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 456.61, ALogP 3.4, HBA 7, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c(N2CCN(CC)CC2)nc2c(C)cccn2c1=O
InChIKey: JCOILDSBBDYRAZ-DTQAZKPQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.46, ALogP 1.61, HBA 8, HBD 0, PSA 90.94, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)c(C)c1
InChIKey: ZSTTYKZBEZENLV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.53, ALogP 3.48, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NC3CCCC3)ccc12
InChIKey: XTOJWOBUZUCTGY-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 301.34, ALogP 2.54, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: MAMFIODKUNNHPJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 456.57, ALogP 1.87, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc(Cl)c3)c(S(=O)(=O)CC(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: DWUWLRXARFFKRX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.99, ALogP 5.22, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)c1OC
InChIKey: GIZVQCODMPZQQQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.52, ALogP 2.57, HBA 6, HBD 1, PSA 63.27, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)C2CC3Cn4c(nc5ccccc54)C3N2C)o1
InChIKey: AQODJJSXRAHXIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.42, ALogP 2.63, HBA 5, HBD 1, PSA 63.3, QED 0.79