Burgi, Justus J.; Awale, Mahendra; Boss, Silvan D.; Schaer, Tifany; Marger, Fabrice; Viveros-Paredes, Juan M.; Bertrand, Sonia; Gertsch, Jurg; Bertrand, Daniel; Reymond, Jean-Louis published the artcile< Discovery of 3-benzylamino quinuclidones as potent positive allosteric modulators of the α3β2 nicotinic acetylcholine receptor by a chemical space walk in ChEMBL>, Reference of 120570-05-0, the main research area is pos allosteric modulator benzylaminoquinuclidone alpha3beta2 nicotinic receptor ChEMBL database; benzylaminoquinuclidone preparation nicotinic receptor PAM drug discovery.
While a plethora of ligands are known for the well studied α7 and α4β2 nicotinic acetylcholine receptor (nAChR), only very few ligands address the related α3β2 nAChR expressed in the central nervous system and at the neuromuscular junction. Starting with the public database ChEMBL organized in the chem. space of Mol. Quantum Numbers (MQN, a series of 42 integer value descriptors of mol. structure), a visual survey of nearest neighbors of the α7 nAChR partial agonist N-(3R)-1-azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) pointed to N-(2-halobenzyl)-3-aminoquinuclidines as possible nAChR modulators. This simple “”chem. space walk”” was performed using a web-browser available at www.gdb.unibe.ch. Electrophysiol. recordings revealed that these ligands represent a new and to date most potent class of pos. allosteric modulators (PAMs) of the α3β2 nAChR, which also exert significant effects in vivo. The present discovery highlights the value of surveying chem. space neighbors of known drugs within public databases to uncover new pharmacol.
ACS Chemical Neuroscience published new progress about Allosterism. 120570-05-0 belongs to class quinuclidine, and the molecular formula is C7H14N2, Reference of 120570-05-0.
Referemce:
Quinuclidine – Wikipedia,
Quinuclidine | C7H13N | ChemSpider