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Synthesis, ADMET Properties, and Biological Evaluation of Benzothiazole Compounds Targeting Chemokine Receptor 2 (CXCR2)
Author(s) -
Mehanna Wesam E.,
Lu Tiangong,
Debnath Bikash,
Lasheen Deena S.,
Serya Rabah A. T.,
Abouzid Khaled A.,
Neamati Nouri
Publication year - 2017
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201700229
Subject(s) - chemistry , cxc chemokine receptors , combinatorial chemistry , benzothiazole , chemokine receptor , allosteric regulation , computational biology , pharmacology , receptor , chemokine , biochemistry , biology
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 IC 50 values less than 10 μ m 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.