Novel and highly potent histamine H3 receptor ligands. Part 1: withdrawing of hERG activity |
| |
Authors: | Levoin Nicolas Labeeuw Olivier Calmels Thierry Poupardin-Olivier Olivia Berrebi-Bertrand Isabelle Lecomte Jeanne-Marie Schwartz Jean-Charles Capet Marc |
| |
Institution: | Bioprojet-Biotech, 4 rue du Chesnay Beauregard, BP 96205, 35762 Saint Grégoire, France. n.levoin@bioprojet.com |
| |
Abstract: | 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. |
| |
Keywords: | Histamine H3R HERG QSAR |
本文献已被 ScienceDirect PubMed 等数据库收录! |