melatonin
| SMILES | COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2 |
| InChIKey | DRLFMBDRBRZALE-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 2 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 4 |
| Molecular weight (Da) | 232.1 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Endogenous |
| Approved drug | Yes |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| MT2 | MTR1B | Human | Melatonin | A | pKi | 9.02 | 9.48 | 9.92 | ChEMBL |
| MT2 | MTR1B | Human | Melatonin | A | pKd | 9.82 | 9.82 | 9.82 | ChEMBL |
| MT1 | MTR1A | Human | Melatonin | A | pKi | 9.06 | 9.59 | 10.1 | ChEMBL |
| MT1 | MTR1A | Human | Melatonin | A | pKd | 9.82 | 9.82 | 9.82 | ChEMBL |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.2 | 5.2 | 5.2 | Guide to Pharmacology |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.16 | 5.24 | PDSP Ki database |
| 5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.28 | 8.28 | 8.28 | Drug Central |
| 5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| H3 | HRH3 | Human | Histamine | A | pKi | 9.3 | 9.3 | 9.3 | ChEMBL |
| H3 | HRH3 | Human | Histamine | A | pKi | 8.03 | 8.03 | 8.03 | Drug Central |
| MT1 | MTR1A | Human | Melatonin | A | pKi | 9.1 | 9.4 | 9.7 | Guide to Pharmacology |
| MT1 | MTR1A | Human | Melatonin | A | pKd | 9.4 | 9.65 | 9.9 | Guide to Pharmacology |
| MT1 | MTR1A | Human | Melatonin | A | pKi | 7.4 | 9.38 | 11.0 | PDSP Ki database |
| MT2 | MTR1B | Human | Melatonin | A | pKi | 9.4 | 9.6 | 9.8 | Guide to Pharmacology |
| MT2 | MTR1B | Human | Melatonin | A | pKd | 9.0 | 9.3 | 9.6 | Guide to Pharmacology |
| MT2 | MTR1B | Human | Melatonin | A | pKi | 8.26 | 9.57 | 10.52 | PDSP Ki database |
| 5-HT2A | 5HT2A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT5A | 5HT5A | Rat | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| 5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 6.0 | 6.0 | 6.0 | PDSP Ki database |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| MT2 | MTR1B | Human | Melatonin | A | pIC50 | 9.28 | 9.36 | 9.52 | ChEMBL |
| MT2 | MTR1B | Human | Melatonin | A | pEC50 | 7.6 | 9.29 | 10.16 | ChEMBL |
| MT1 | MTR1A | Human | Melatonin | A | pEC50 | 8.65 | 9.62 | 10.66 | ChEMBL |
| MT1 | MTR1A | Human | Melatonin | A | pIC50 | 9.0 | 9.55 | 9.96 | ChEMBL |
| MT1 | MTR1A | Human | Melatonin | A | pEC50 | 8.03 | 8.03 | 8.03 | Drug Central |
| MT2 | MTR1B | Human | Melatonin | A | pEC50 | 8.01 | 8.01 | 8.01 | Drug Central |
| M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 7.2 | 7.2 | 7.2 | ChEMBL |