ACS Medicinal Chemistry Letters · 2014 · 46 citations · 22 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryStructure-activity RelationshipsBioactive Small MoleculesChemical Library DesignEnzyme InhibitionLigand BindingLigand-based DesignMolecular Targets Of DrugsAdme ProfilingKinase Inhibitor Library DesignKinase InhibitorsMedicinal Chemistry ApplicationsSmall Molecule Drug DesignSmall-molecule Library DesignTarget Selectivity AnalysisTarget-ligand Interactions
From a virtual screening starting point, inhibitors of the serum and glucocorticoid regulated kinase 1 were developed through a combination of classical medicinal chemistry and library approaches. This resulted in highly active small molecules with nanomolar activity and a good overall in vitro and ADME profile. Furthermore, the compounds exhibited unusually high kinase and off-target selectivity due to their rigid structure.
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