期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 17, 期 6, 页码 1759-1764出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2006.12.061
关键词
hERG; lipophilicity
The impact of lipophilicity as a factor contributing to hERG potency is assessed for a large dataset of compounds of differing ionisation type. This dataset is derived from compounds tested in the Ionworks (TM)-based in vitro electrophysiology hERG assay at AstraZeneca. Using logistic regression, a quantification of the risk associated with increasing lipophilicity is presented. The anticipated differences between acidic, basic and neutral compounds are apparent in the data but lipophilicity is shown to be a stronger driver for hERG potency than might have been expected. Simple rules defining target lipophilicity values for minimizing hERG liability are derived. (c) 2007 Elsevier Ltd. All rights reserved.
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