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 |
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 |