Molecule Details
| InChIKey | YJYPHIXNFHFHND-UHFFFAOYSA-N |
|---|---|
| Compound Name | Agomelatine |
| Canonical SMILES | COc1ccc2cccc(CCNC(C)=O)c2c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.56 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB06594 |
|---|---|
| Drug Name | Agomelatine |
| CAS Number | 138112-76-2 |
| Groups | approved investigational |
| ATC Codes | N06AX22 |
| Description | Agomelatine is structurally closely related to melatonin. Agomelatine is a potent agonist at melatonin receptors and an antagonist at serotonin-2C (5-HT2C) receptors, tested in an animal model of depression. Agomelatine was developed in Europe by Servier Laboratories Ltd. and submitted to the Europe... |
Categories: Acetates Acids, Acyclic Amides Antidepressive Agents Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Melatonin, agonists Nervous System Psychoanaleptics Serotonin 5-HT2 Receptor Antagonists Serotonin 5-HT2C Receptor Antagonists Serotonin Agents Serotonin Receptor Antagonists
Cross-references: BindingDB: 50035179 ChEBI: 134990 CHEMBL10878 ChemSpider: 74141 D02578 PDB: AWY PharmGKB: PA165958363 PubChem:82148 PubChem:175427076 Wikipedia: Agomelatine ZINC: ZINC000000005608
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P02795 | MT2A | Homo sapiens | Human | PF00131 | 10.4 | Ki | BindingDB |
| P48039 | MTNR1A | Homo sapiens | Human | PF00001 | 10.0 | Ki | ChEMBL;BindingDB |
| P49286 | MTNR1B | Homo sapiens | Human | PF00001 | 9.7 | Ki | ChEMBL;BindingDB |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 6.6 | Ki | BindingDB |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (5)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P11712 | CYP2C9 | Cytochrome P450 2C9 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P48039 | MTNR1A | Melatonin receptor type 1A | agonist | targets |
| P49286 | MTNR1B | Melatonin receptor type 1B | agonist | targets |
| P28335 | HTR2C | 5-hydroxytryptamine receptor 2C | antagonist | targets |