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Synthesis, ADMET Properties, and Biological Evaluation of Benzothiazole Compounds Targeting Chemokine Receptor 2 (CXCR2).

Synthesis, ADMET Properties, and Biological Evaluation of Benzothiazole Compounds Targeting Chemokine Receptor 2 (CXCR2).
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Mehanna WE, Lu T, Debnath B, Lasheen DS, Serya RAT, Abouzid KA, Neamati N,


Mehanna WE, Lu T, Debnath B, Lasheen DS, Serya RAT, Abouzid KA, Neamati N, (click to view)

Mehanna WE, Lu T, Debnath B, Lasheen DS, Serya RAT, Abouzid KA, Neamati N,

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ChemMedChem 2017 06 1412(13) 1045-1054 doi 10.1002/cmdc.201700229

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.

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