Synthesis, ADMET Properties, and Biological Evaluation of Benzothiazole Compounds Targeting Chemokine Receptor 2 (CXCR2)
Mehanna, Wesam E; Lu, Tiangong; Debnath, Bikash; Lasheen, Deena S.; Serya, Rabah A T; Abouzid, Khaled; Neamati, Nouri;
Abstract
Herein we describe the synthesis and biological evaluation of a series of novel benzothiazoles based on a diaryl urea scaffold previously reported in some allosteric chemokine receptor 2 (CXCR2) inhibitors. From a library of 41 new compounds, 17 showed significant inhibition of CXCR2, with IC50 values less than 10 μm and selectivity over CXCR4. Our ADMET simulations suggest favorable drug-like properties for the active compounds. Importantly, we developed a predictive model that can distinguish active from inactive compounds; this will serve as a valuable tool to guide the design of optimized compounds to be evaluated in preclinical models.
Other data
Title | Synthesis, ADMET Properties, and Biological Evaluation of Benzothiazole Compounds Targeting Chemokine Receptor 2 (CXCR2) | Authors | Mehanna, Wesam E; Lu, Tiangong; Debnath, Bikash; Lasheen, Deena S. ; Serya, Rabah A T; Abouzid, Khaled ; Neamati, Nouri | Keywords | ADMET;diaryl urea;chemokine receptors;benzothiazoles | Issue Date | 6-Jul-2017 | Publisher | WILEY-V C H VERLAG GMBH | Journal | ChemMedChem | Volume | 12 | Issue | 13 | Start page | 1045 | End page | 1054 | ISSN | 1860-7179 | DOI | 10.1002/cmdc.201700229 | PubMed ID | 28544630 | Scopus ID | 2-s2.0-85020650144 | Web of science ID | WOS:000407431200004 |
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