NECA


SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 3
Molecular weight (Da) 308.1

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Structure pdb 2YDV 6GDG 5G53 7XY7
Ligand site mutations A1 A2A A2B A3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CB1 CNR1 Rat Cannabinoid A pKi 7.9 7.9 7.9 Guide to Pharmacology
CB1 CNR1 Rat Cannabinoid A pKi 7.91 8.13 8.35 ChEMBL
CB1 CNR1 Human Cannabinoid A pKi 6.38 7.38 7.88 ChEMBL
CB1 CNR1 Human Cannabinoid A pKi 6.37 6.37 6.37 PDSP Ki database
CB2 CNR2 Human Cannabinoid A pKi 5.38 5.38 5.38 ChEMBL
CB2 CNR2 Rat Cannabinoid A pKi 5.38 5.38 5.38 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
GPR55 GPR55 Human GPR18, GPR55 and GPR119 A pIC50 7.87 8.2 8.52 Guide to Pharmacology
GPR55 GPR55 Human GPR18, GPR55 and GPR119 A pEC50 4.87 4.87 4.87 ChEMBL