1372104-59-0Relevant articles and documents
Computational design and discovery of minimally structured hERG blockers
Cavalli, Andrea,Buonfiglio, Rosa,Ianni, Cristina,Masetti, Matteo,Ceccarini, Luisa,Caves, Rachel,Chang, Michael W. Y.,Mitcheson, John S.,Roberti, Marinella,Recanatini, Maurizio
supporting information; experimental part, p. 4010 - 4014 (2012/07/30)
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, IC50 = 2.4 nM), allowing us to identify the minimal structural requirements for hERG blocking liability.