Post-HTS case report and structural alert: Promiscuous 4-aroyl-1,5-disubstituted-3-hydroxy-2H-pyrrol-2-one actives verified by ALARM NMR.
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Jayme L. Dahlin | Michael A. Walters | J. Willem M. Nissink | Zhiguo Zhang | M. Walters | J. Nissink | J. Strasser | S. Francis | Zhiguo Zhang | Subhashree Francis | Jessica M. Strasser | Kristen John | Kristen John
[1] Uwe Karst,et al. Analysis of glutathione adducts of patulin by means of liquid chromatography (HPLC) with biochemical detection (BCD) and electrospray ionization tandem mass spectrometry (ESI-MS/MS) , 2009, Analytical and bioanalytical chemistry.
[2] A. Duranti,et al. Identification of a bioactive impurity in a commercial sample of 6-methyl-2-p-tolylaminobenzo[d][1,3]oxazin-4-one (URB754). , 2007, Annali di chimica.
[3] J. Baell,et al. Chemistry: Chemical con artists foil drug discovery , 2014, Nature.
[4] Q. You,et al. Identification, Design and Bio-Evaluation of Novel Hsp90 Inhibitors by Ligand-Based Virtual Screening , 2013, PloS one.
[5] Y. Pang,et al. Chemical Structure of Retro-2, a Compound That Protects Cells against Ribosome-Inactivating Proteins , 2012, Scientific Reports.
[6] Paul J Lewi,et al. Concentration and pH dependent aggregation of hydrophobic drug molecules and relevance to oral bioavailability. , 2005, Journal of medicinal chemistry.
[7] V. L. Gein,et al. Anti-inflammatory and analgesic activity of 5-aryl-4-acyl-1-heteryl-3-hydroxy-3-pyrrolin-2-ones , 2008, Pharmaceutical Chemistry Journal.
[8] Renaldo Mendoza,et al. ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens. , 2005, Journal of the American Chemical Society.
[9] M. Congreve,et al. A 'rule of three' for fragment-based lead discovery? , 2003, Drug discovery today.
[10] Erica M. Stec,et al. A fluorescence-based thiol quantification assay for ultra-high-throughput screening for inhibitors of coenzyme A production. , 2008, Assay and drug development technologies.
[11] Y. Li,et al. The modus operandi of a DNA enzyme: enhancement of substrate basicity. , 1998, Chemistry & biology.
[12] Ruili Huang,et al. Fluorescence spectroscopic profiling of compound libraries. , 2008, Journal of medicinal chemistry.
[13] Robert A Copeland,et al. Mechanistic considerations in high-throughput screening. , 2003, Analytical biochemistry.
[14] Takashi Matsumoto,et al. Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening. , 2007, Bioorganic & medicinal chemistry.
[15] E. Jacoby,et al. Theoretical and Experimental Relationships between Percent Inhibition and IC50 Data Observed in High-Throughput Screening , 2013, Journal of biomolecular screening.
[16] Brian K Shoichet,et al. A detergent-based assay for the detection of promiscuous inhibitors , 2006, Nature Protocols.
[17] A. Verkman,et al. Small-Molecule Vasopressin-2 Receptor Antagonist Identified by a G-Protein Coupled Receptor “Pathway” Screen , 2007, Molecular Pharmacology.
[18] L. Zhu,et al. Histone acetyltransferase Rtt109 is required for Candida albicans pathogenesis , 2010, Proceedings of the National Academy of Sciences.
[19] Patrick R. Griffin,et al. PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem , 2012, Bioinform..
[20] Heino Prinz,et al. Hill coefficients, dose–response curves and allosteric mechanisms , 2010, Journal of chemical biology.
[21] Jonathan B Baell,et al. Screening-based translation of public research encounters painful problems. , 2015, ACS medicinal chemistry letters.
[22] R. Fletterick,et al. Discovery of Small Molecule Inhibitors of the Interaction of the Thyroid Hormone Receptor with Transcriptional Coregulators* , 2005, Journal of Biological Chemistry.
[23] J. Bajorath,et al. What is the Likelihood of an Active Compound to Be Promiscuous? Systematic Assessment of Compound Promiscuity on the Basis of PubChem Confirmatory Bioassay Data , 2013, The AAPS Journal.
[24] Ronen Marmorstein,et al. Fungal Rtt109 histone acetyltransferase is an unexpected structural homolog of metazoan p300/CBP , 2008, Nature Structural &Molecular Biology.
[25] Brian K Shoichet,et al. Interpreting steep dose-response curves in early inhibitor discovery. , 2006, Journal of medicinal chemistry.
[26] Robert A Copeland,et al. Evaluation of enzyme inhibitors in drug discovery. A guide for medicinal chemists and pharmacologists. , 2005, Methods of biochemical analysis.
[27] R. Dayam,et al. Substituted 2-pyrrolinone inhibitors of HIV-1 integrase. , 2007, Bioorganic & medicinal chemistry letters.
[28] G. Rishton. Nonleadlikeness and leadlikeness in biochemical screening. , 2003, Drug discovery today.
[29] Stephen Gabriel,et al. Metal impurities cause false positives in high-throughput screening campaigns. , 2013, ACS medicinal chemistry letters.
[30] Philip Gribbon,et al. Exemplification of the challenges associated with utilising fluorescence intensity based assays in discovery , 2010, Expert opinion on drug discovery.
[31] J Willem M Nissink,et al. Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold. , 2015, Journal of medicinal chemistry.
[32] W. Patrick Walters,et al. A guide to drug discovery: Designing screens: how to make your hits a hit , 2003, Nature Reviews Drug Discovery.
[33] Junhong Han,et al. Rtt109 Acetylates Histone H3 Lysine 56 and Functions in DNA Replication , 2007, Science.
[34] Wei Xu,et al. In silico derived small molecules bind the filovirus VP35 protein and inhibit its polymerase cofactor activity. , 2014, Journal of molecular biology.
[35] Peter Wipf,et al. Profiling the NIH Small Molecule Repository for compounds that generate H2O2 by redox cycling in reducing environments. , 2010, Assay and drug development technologies.
[36] Peter Wipf,et al. Development of a 384-well colorimetric assay to quantify hydrogen peroxide generated by the redox cycling of compounds in the presence of reducing agents. , 2008, Assay and drug development technologies.
[37] Xuben Hou,et al. Fast identification of novel lymphoid tyrosine phosphatase inhibitors using target-ligand interaction-based virtual screening. , 2014, Journal of medicinal chemistry.
[38] Anil Vasudevan,et al. Abbott Physicochemical Tiering (APT)--a unified approach to HTS triage. , 2012, Bioorganic & medicinal chemistry.
[39] D. Wolan,et al. Self-assembling small molecules form nanofibrils that bind procaspase-3 to promote activation. , 2011, Journal of the American Chemical Society.
[40] Alexander D. MacKerell,et al. Targeting zymogen activation to control the matriptase-prostasin proteolytic cascade. , 2011, Journal of medicinal chemistry.
[41] J H Zhang,et al. Confirmation of primary active substances from high throughput screening of chemical and biological populations: a statistical approach and practical considerations. , 2000, Journal of combinatorial chemistry.
[42] C. Ottmann,et al. Identification and structure of small-molecule stabilizers of 14-3-3 protein-protein interactions. , 2010, Angewandte Chemie.
[43] S. Yarmoluk,et al. Identification of apoptosis signal-regulating kinase 1 (ASK1) inhibitors among the derivatives of benzothiazol-2-yl-3-hydroxy-5-phenyl-1,5-dihydro-pyrrol-2-one. , 2015, Bioorganic & medicinal chemistry.
[44] Timothy L. Foley,et al. 4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide (ML267), a Potent Inhibitor of Bacterial Phosphopantetheinyl Transferase That Attenuates Secondary Metabolism and Thwarts Bacterial Growth , 2014, Journal of medicinal chemistry.
[45] D. Bashford,et al. Identification and Characterization of the First Small Molecule Inhibitor of MDMX* , 2010, The Journal of Biological Chemistry.
[46] J. Baell. Observations on screening-based research and some concerning trends in the literature. , 2010, Future medicinal chemistry.
[47] Kim D Janda,et al. Pharmacophore reassignment for induction of the immunosurveillance cytokine TRAIL. , 2014, Angewandte Chemie.
[48] B. Shoichet,et al. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. , 2002, Journal of medicinal chemistry.
[49] Jayme L. Dahlin,et al. Histone-modifying enzymes, histone modifications and histone chaperones in nucleosome assembly: Lessons learned from Rtt109 histone acetyltransferases , 2015, Critical reviews in biochemistry and molecular biology.
[50] D. Epps,et al. A competitive fluorescence assay to measure the reactivity of compounds. , 2001, Analytical biochemistry.
[51] Scott A. Busby,et al. A Combined Ligand‐ and Structure‐Based Virtual Screening Protocol Identifies Submicromolar PPARγ Partial Agonists , 2011, ChemMedChem.
[52] P. Thibault,et al. Modulation of histone H3 lysine 56 acetylation as an antifungal therapeutic strategy , 2010, Nature Medicine.
[53] Jayme L. Dahlin,et al. Pneumocystis jirovecii Rtt109, a Novel Drug Target for Pneumocystis Pneumonia in Immunosuppressed Humans , 2014, Antimicrobial Agents and Chemotherapy.
[54] Andreas Sewing,et al. Fluorescence readouts in HTS: no gain without pain? , 2003, Drug discovery today.
[55] Robert Nadon,et al. Statistical practice in high-throughput screening data analysis , 2006, Nature Biotechnology.
[56] G. Carta,et al. Integrated virtual screening for the identification of novel and selective peroxisome proliferator-activated receptor (PPAR) scaffolds. , 2012, Journal of medicinal chemistry.
[57] Jayme L. Dahlin,et al. PAINS in the Assay: Chemical Mechanisms of Assay Interference and Promiscuous Enzymatic Inhibition Observed during a Sulfhydryl-Scavenging HTS , 2015, Journal of medicinal chemistry.
[58] D. Huryn,et al. The identification, characterization and optimization of small molecule probes of cysteine proteases: experiences of the Penn Center for Molecular Discovery with cathepsin B and cathepsin L. , 2009, Current topics in medicinal chemistry.
[59] J. R. Merchant,et al. Synthesis and reactions of some pyrrolidinediones. , 1971, Journal of medicinal chemistry.
[60] Christopher P Austin,et al. Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease. , 2010, Journal of medicinal chemistry.
[61] Petra Schneider,et al. Scaffold Hopping by “Fuzzy” Pharmacophores and its Application to RNA Targets , 2007, Chembiochem : a European journal of chemical biology.
[62] P. Wipf,et al. A case study from the chemistry core of the Pittsburgh Molecular Library Screening Center: the Polo-like kinase polo-box domain (Plk1-PBD). , 2009, Current topics in medicinal chemistry.
[63] F. Lombardo,et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .
[64] J Willem M Nissink,et al. Quantification of frequent-hitter behavior based on historical high-throughput screening data. , 2014, Future medicinal chemistry.
[65] P. Kaufman,et al. A small molecule inhibitor of fungal histone acetyltransferase Rtt109. , 2013, Bioorganic & medicinal chemistry letters.
[66] Junhong Han,et al. A role for Gcn5 in replication-coupled nucleosome assembly. , 2010, Molecular cell.
[67] Jing Sun,et al. Four-component reaction of cyclic amines, 2-aminobenzothiazole, aromatic aldehydes and acetylenedicarboxylate , 2013, Beilstein journal of organic chemistry.
[68] Randy Hoffman,et al. Overcoming compound interference in fluorescence polarization-based kinase assays using far-red tracers. , 2004, Assay and drug development technologies.
[69] Christopher E. Berndsen,et al. Assays for mechanistic investigations of protein/histone acetyltransferases. , 2005, Methods.
[70] George Nikolakopoulos,et al. PAINS: Relevance to Tool Compound Discovery and Fragment-Based Screening , 2013 .
[71] Design, Synthesis, and Structure–Activity Relationship of a Novel Series of GluN2C-Selective Potentiators , 2014, Journal of medicinal chemistry.
[72] Jeffrey R. Huth,et al. Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups , 2007, J. Comput. Aided Mol. Des..
[73] D. Flower,et al. Toward the Discovery of Vaccine Adjuvants: Coupling In Silico Screening and In Vitro Analysis of Antagonist Binding to Human and Mouse CCR4 Receptors , 2009, PloS one.
[74] Guoqiang Dong,et al. Discovery, synthesis, and biological evaluation of orally active pyrrolidone derivatives as novel inhibitors of p53-MDM2 protein-protein interaction. , 2012, Journal of medicinal chemistry.
[75] Christopher P Austin,et al. A high-throughput screen for aggregation-based inhibition in a large compound library. , 2007, Journal of medicinal chemistry.
[76] É. Voronina,et al. Synthesis and Antimicrobial Activity of 1,5-Diaryl-4-heteroyl-3-hydroxy-3-pyrrolin-2-ones , 2004, Pharmaceutical Chemistry Journal.
[77] D. Flower,et al. In silico identified CCR4 antagonists target regulatory T cells and exert adjuvant activity in vaccination , 2008, Proceedings of the National Academy of Sciences.
[78] É. Voronina,et al. Synthesis and pharmacological activity of 1-alkoxyaryl-5-aryl-4-acyl-3-hydroxy-3-pyrrolin-2-ones , 2011, Pharmaceutical Chemistry Journal.
[79] Yanli Wang,et al. A survey of across-target bioactivity results of small molecules in PubChem , 2009, Bioinform..
[80] Jeremy R Kenseth,et al. High-throughput characterization and quality control of small-molecule combinatorial libraries. , 2004, Current opinion in chemical biology.
[81] J. Denu,et al. Site-Specific Reactivity of Nonenzymatic Lysine Acetylation , 2015, ACS chemical biology.
[82] Jayme L. Dahlin,et al. A Cell-Free Fluorometric High-Throughput Screen for Inhibitors of Rtt109-Catalyzed Histone Acetylation , 2013, PloS one.
[83] Stephen R. Johnson,et al. Molecular properties that influence the oral bioavailability of drug candidates. , 2002, Journal of medicinal chemistry.
[84] B. Maigret,et al. Discovering new inhibitors of bacterial glucosamine-6P synthase (GlmS) by docking simulations. , 2007, Bioorganic & medicinal chemistry letters.
[85] G. Rishton. Reactive compounds and in vitro false positives in HTS , 1997 .
[86] Jayme L. Dahlin,et al. The essential roles of chemistry in high-throughput screening triage. , 2014, Future medicinal chemistry.
[87] J. Baell,et al. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. , 2010, Journal of medicinal chemistry.
[88] Jean M. Severin,et al. Toxicological evaluation of thiol-reactive compounds identified using a la assay to detect reactive molecules by nuclear magnetic resonance. , 2007, Chemical research in toxicology.
[89] Adam Yasgar,et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. , 2006, Proceedings of the National Academy of Sciences of the United States of America.
[90] Paul A Johnston,et al. Redox cycling compounds generate H2O2 in HTS buffers containing strong reducing reagents--real hits or promiscuous artifacts? , 2011, Current opinion in chemical biology.
[91] Li Di,et al. Stability Challenges in Drug Discovery , 2009, Chemistry & biodiversity.
[92] Andrew C. Good,et al. An Empirical Process for the Design of High-Throughput Screening Deck Filters , 2006, J. Chem. Inf. Model..
[93] P. Bartlett,et al. Synthesis and evaluation of inhibitors of bacterial D-alanine:D-alanine ligases. , 1996, Chemistry & biology.
[94] Robert W. Bryant,et al. Evaluation of Fluorescent Compound Interference in 4 Fluorescence Polarization Assays: 2 Kinases, 1 Protease, and 1 Phosphatase , 2003, Journal of biomolecular screening.