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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL10878
CHEMBL10878
Compound Name AGOMELATINE
ChEMBL Synonyms AGOMELATINE | VALDOXAN
Max Phase 4 (Approved)
Trade Names VALDOXAN
Molecular Formula C15H17NO2

Additional synonyms for CHEMBL10878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2cccc(CCNC(=O)C)c2c1
Standard InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)1 ...
Download InChI
Standard InChI Key YJYPHIXNFHFHND-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL10878

Molecule Features

CHEMBL10878 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Melatonin receptor agonist Melatonin receptor DOI PubMed PubMed
Serotonin 2c (5-HT2c) receptor antagonist Serotonin 2c (5-HT2c) receptor DOI PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression4ATC
ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
Obsessive-Compulsive DisorderD009771EFO:0004242obsessive-compulsive disorder2ClinicalTrials

Clinical Data

ClinicalTrials.gov AGOMELATINE
The Cochrane Collaboration AGOMELATINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL10878. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1945 Melatonin receptor 1A Homo sapiens 1.000
CHEMBL1946 Melatonin receptor 1B Homo sapiens 1.000
CHEMBL3959 Quinone reductase 2 Homo sapiens 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.999
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.934
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.919
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.861
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.640
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.602
CHEMBL220 Acetylcholinesterase Homo sapiens 0.431
CHEMBL3706 ADAM17 Homo sapiens 0.298
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.226



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1945 Melatonin receptor 1A Homo sapiens 1.000
CHEMBL1946 Melatonin receptor 1B Homo sapiens 1.000
CHEMBL3959 Quinone reductase 2 Homo sapiens 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.994
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.935
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.744
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.719
CHEMBL220 Acetylcholinesterase Homo sapiens 0.615
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.521
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.500
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.440
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.420
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.410
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.370
CHEMBL4462 NAD-dependent deacetylase sirtuin 2 Homo sapiens 0.282
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
243.3 243.1259 2.53 4 38.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.46 2.46 2 18 0.9

Structural Alerts

There are no structural alerts for CHEMBL10878

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AX - Other antidepressants
N06AX22 - agomelatine

ChemSpider ChemSpider:YJYPHIXNFHFHND-UHFFFAOYSA-N
PubChem SID: 170466417 SID: 174006904
Wikipedia Agomelatine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL10878



ACToR 138112-76-2
BindingDB 50035179
ChEBI 134990
ChemicalBook CB8500647
DrugBank DB06594
DrugCentral 99
eMolecules 6843821
EPA CompTox Dashboard DTXSID3057642
FDA SRS 137R1N49AD
Guide to Pharmacology 198
Human Metabolome Database HMDB0015636
IBM Patent System A4C9D9B47D79F08CE01B8AECB6B806E4
LINCS LSM-45989
Mcule MCULE-3838308303
MolPort MolPort-006-170-152
Nikkaji J481.046E
PDBe AWY
PharmGKB PA165958363
PubChem 82148
PubChem: Drugs of the Future 12014766
PubChem: Thomson Pharma 15121987
Selleck Agomelatine
SureChEMBL SCHEMBL114476
ZINC ZINC000000005608

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YJYPHIXNFHFHND-UHFFFAOYSA-N spacer
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