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Bioorg Med Chem Lett. 2011 Sep 15;21(18):5378-83. doi: 10.1016/j.bmcl.2011.07.006. Epub 2011 Jul 13.

Novel and highly potent histamine H3 receptor ligands. Part 1: withdrawing of hERG activity.

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Bioprojet-Biotech, 4 rue du Chesnay Beauregard, BP 96205, 35762 Saint Grégoire, France.


Pre-clinical investigation of some aryl-piperidinyl ether histamine H3 receptor antagonists revealed a strong hERG binding. To overcome this issue, we have developed a QSAR model specially dedicated to H3 receptor ligands. This model was designed to be directly applicable in medicinal chemistry with no need of molecular modeling. The resulting recursive partitioning trees are robust (80-85% accuracy), but also simple and comprehensible. A novel promising lead emerged from our work and the structure-activity relationships are presented.

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