Molecule Details
| InChIKey | DRLFMBDRBRZALE-UHFFFAOYSA-N |
|---|---|
| Compound Name | Melatonin |
| Canonical SMILES | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.9 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01065 |
|---|---|
| Drug Name | Melatonin |
| CAS Number | 73-31-4 |
| Groups | approved investigational nutraceutical vet_approved |
| ATC Codes | N05CH01 |
| Description | Melatonin is a biogenic amine that is found in animals, plants and microbes. Aaron B. Lerner of Yale University is credited for naming the hormone and for defining its chemical structure in 1958. In mammals, melatonin is produced by the pineal gland. The pineal gland is small endocrine gland, about ... |
Categories: Amines Antioxidants Biogenic Amines Biogenic Monoamines Biological Factors Central Nervous System Agents Central Nervous System Depressants Compounds used in a research, industrial, or household setting Cytochrome P-450 CYP1A1 Substrates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Hypnotics and Sedatives Indoles Melatonin Receptor Agonists Melatonin, agonists Nervous System OAT3/SLC22A8 Inhibitors Protective Agents Psycholeptics Tryptamines
Cross-references: BindingDB: 9019 ChEBI: 16796 CHEMBL45 ChemSpider: 872 Drugs Product Database (DPD): 7341 Guide to Pharmacology: 1357 IUPHAR: 1357 C01598 D08170 PDB: ML1 PharmGKB: PA164752558 PubChem:896 PubChem:46509101 RxCUI: 6711 Therapeutic Targets Database: DAP000429 Wikipedia: Melatonin ZINC: ZINC000000057060
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P48039 | MTNR1A | Homo sapiens | Human | PF00001 | 9.6 | Ki | ChEMBL;BindingDB |
| P49286 | MTNR1B | Homo sapiens | Human | PF00001 | 9.5 | Ki | ChEMBL;BindingDB |
| Q9Y5N1 | HRH3 | Homo sapiens | Human | PF00001 | 9.3 | Ki | ChEMBL;BindingDB |
| P16083 | NQO2 | Homo sapiens | Human | PF02525 | 7.2 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (22)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P04798 | CYP1A1 | Cytochrome P450 1A1 | inhibitor | enzymes |
| P05164 | MPO | Myeloperoxidase | inhibitor | enzymes |
| P11511 | CYP19A1 | Aromatase | inhibitor | enzymes |
| Q16678 | CYP1B1 | Cytochrome P450 1B1 | inhibitor | enzymes |
| P04798 | CYP1A1 | Cytochrome P450 1A1 | substrate | enzymes |
| P05164 | MPO | Myeloperoxidase | substrate | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P14902 | IDO1 | Indoleamine 2,3-dioxygenase 1 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P46597 | P46597 | Acetylserotonin O-methyltransferase | substrate | enzymes |
| Q16678 | CYP1B1 | Cytochrome P450 1B1 | substrate | enzymes |
| P48039 | MTNR1A | Melatonin receptor type 1A | agonist | targets |
| P49286 | MTNR1B | Melatonin receptor type 1B | agonist | targets |
| Q92753 | RORB | Nuclear receptor ROR-beta | agonist | targets |
| P03372 | ESR1 | Estrogen receptor | antagonist | targets |
| P0DP23 | CALM1 | Calmodulin | antagonist | targets |
| P05164 | MPO | Myeloperoxidase | inhibitor | targets |
| P11678 | EPX | Eosinophil peroxidase | inhibitor | targets |
| P16083 | NQO2 | Ribosyldihydronicotinamide dehydrogenase [quinone] | inhibitor | targets |
| P27797 | P27797 | Calreticulin | modulator | targets |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | inhibitor | transporters |