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The human endogenous metabolome as a pharmacology baseline for drug discovery

Journal article
Authors A. Bofill
X. Jalencas
Tudor I Oprea
J. Mestres
Published in Drug Discovery Today
Volume 24
Issue 9
Pages 1806-1820
ISSN 1359-6446
Publication year 2019
Published at Institute of Medicine, Department of Rheumatology and Inflammation Research
Pages 1806-1820
Language en
Subject categories Endocrinology and Diabetes


We have limited understanding of the variation in in vitro affinities of drugs for their targets. An analysis of a highly curated set of 815 interactions between 566 drugs and 129 primary targets reveals that 71% of drug–target affinities have values above that of the corresponding endogenous ligand, 96% of them fitting within a range of two orders of magnitude. Our findings suggest that the evolutionary optimised affinity of endogenous ligands for their native proteins can serve as a baseline for the primary pharmacology of drugs. We show that the degree of off-target selectivity and safety risks of drugs derived from their secondary pharmacology depend very much on that baseline. Thus, we propose a new approach for estimating safety margins. Two-thirds of drugs have more-potent in vitro affinities for their primary targets than those of the corresponding endogenous ligands, which define a baseline to estimate off-target safety margins. © 2019 Elsevier Ltd

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