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J Med Chem. 2012 Apr 26;55(8):4010-4. doi: 10.1021/jm201194q. Epub 2012 Apr 6.

Computational design and discovery of "minimally structured" hERG blockers.

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1
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I-40126 Bologna, Italy. andrea.cavalli@unibo.it

Abstract

Molecular knowledge of hERG blocking liability can offer the possibility of optimizing lead compounds in a way that eliminates potentially lethal side effects. In this study, we computationally designed, synthesized, and tested a small series of "minimally structured" molecules. Some of these compounds were remarkably potent against hERG (6, IC(50) = 2.4 nM), allowing us to identify the minimal structural requirements for hERG blocking liability.

PMID:
22455383
DOI:
10.1021/jm201194q
[Indexed for MEDLINE]
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