CHEMBL4595876
potent dual-target activities against acetylcholinesterase (AChE) (IC(50) = 13 nM) and butyrylcholinesterase (BuChE) (IC(50) = 3.1 microM), exhibiting high sigma(1)R affinity (K(i)(hsigma(1)R) = 1.45 nM) and 290-fold selectivity over the sigma(2)R subtype
General
Type : Multitarget, Pyridine, Sigma1R, Cyanide
Chemical_Nomenclature : 2-[2-(1-benzylpiperidin-4-yl)ethylamino]-6-[methyl(prop-2-ynyl)amino]pyridine-3,5-dicarbonitrile
Canonical SMILES : CN(CC#C)C1=C(C=C(C(=N1)NCCC2CCN(CC2)CC3=CC=CC=C3)C#N)C#N
InChI : InChI=1S\/C25H28N6\/c1-3-13-30(2)25-23(18-27)16-22(17-26)24(29-25)28-12-9-20-10-14-31(15-11-20)19-21-7-5-4-6-8-21\/h1,4-8,16,20H,9-15,19H2,2H3,(H,28,29)
InChIKey : OMSCBSQVSKLZRQ-UHFFFAOYSA-N
Other name(s) :
Target
Families : CHEMBL4595876 ligand of proteins in family
ACHE
Protein :
human-ACHE
References (1)
| Title : 2-{N-[-(1-Benzylpiperidin-4-yl)alkyl]amino}-6-[(prop-2-yn-1-yl)amino]pyridine-3,5-dicarbonitriles Showing High Affinity for (1\/2) Receptors - Deuther-Conrad_2025_Int.J.Mol.Sci_26_ |
| Author(s) : Deuther-Conrad W , Schepmann D , Iriepa I , Lopez-Munoz F , Chioua M , Wunsch B , Samadi A , Marco-Contelles J |
| Ref : Int J Mol Sci , 26 : , 2025 |
| Abstract : |
| PubMedSearch : Deuther-Conrad_2025_Int.J.Mol.Sci_26_ |
| PubMedID: 39941036 |