agomelatine


SMILES COc1ccc2c(c1)c(CCNC(=O)C)ccc2
InChIKey YJYPHIXNFHFHND-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight (Da) 243.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 6ME5

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.4 5.4 5.4 Guide to Pharmacology
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 6.6 6.6 6.6 Guide to Pharmacology
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 6.2 6.2 6.2 Guide to Pharmacology
MT2 MTR1B Human Melatonin A pKi 9.9 10.2 10.5 Guide to Pharmacology
MT2 MTR1B Human Melatonin A pKi 9.35 9.63 10.0 ChEMBL
MT1 MTR1A Human Melatonin A pKi 9.74 9.99 10.22 ChEMBL
MT1 MTR1A Human Melatonin A pKi 9.07 9.54 10.4 PDSP Ki database
MT2 MTR1B Human Melatonin A pKi 9.57 9.99 10.52 PDSP Ki database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.35 5.35 5.35 PDSP Ki database
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 6.59 6.59 6.59 PDSP Ki database
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 6.15 6.27 6.39 PDSP Ki database
5-HT2A 5HT2A Rat 5-Hydroxytryptamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.27 8.27 8.27 Drug Central
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.18 8.18 8.18 Drug Central
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 8.21 8.21 8.21 Drug Central
MT2 MTR1B Human Melatonin A pKi 8.0 8.0 8.0 Drug Central
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 6.15 6.16 6.2 ChEMBL
MT1 MTR1A Human Melatonin A pKi 7.99 7.99 7.99 Drug Central
MT1 MTR1A Human Melatonin A pKi 10.0 10.2 10.4 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
MT2 MTR1B Human Melatonin A pEC50 4.05 9.23 10.16 ChEMBL
MT1 MTR1A Human Melatonin A pEC50 4.58 8.41 9.7 ChEMBL