ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1068
CHEMBL1068
Compound Name OXCARBAZEPINE
ChEMBL Synonyms KIN-493 | OXCARBAZEPINE | TRILEPTAL | GP-47680 | OXTELLAR XR
Max Phase 4 (Approved)
Trade Names OXCARBAZEPINE | OXTELLAR XR | TRILEPTAL
Molecular Formula C15H12N2O2

Additional synonyms for CHEMBL1068 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)N1c2ccccc2CC(=O)c3ccccc13
Standard InChI InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11 ...
Download InChI
Standard InChI Key CTRLABGOLIVAIY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1068

Molecule Features

CHEMBL1068 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel alpha subunit blocker Sodium channel alpha subunit DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
Epilepsies, PartialD004828EFO:0004263partial epilepsy3ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy4ATC
ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis2ClinicalTrials
SeizuresD012640HP:0001250Seizures2ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials

Clinical Data

ClinicalTrials.gov OXCARBAZEPINE
The Cochrane Collaboration OXCARBAZEPINE

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 CHEMBL1068. 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
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.556
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.527

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.755
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.316
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
252.3 252.0899 2.64 0 63.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.73 - 1.66 1.66 2 19 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL1068. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AF - Carboxamide derivatives
N03AF02 - oxcarbazepine

ChemSpider ChemSpider:CTRLABGOLIVAIY-UHFFFAOYSA-N
DailyMed oxcarbazepine
PubChem SID: 144204534 SID: 170464811 SID: 174006287 SID: 26719673 SID: 26747194 SID: 50085868 SID: 866068
Wikipedia Oxcarbazepine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1068



ACToR 28721-07-5
BindingDB 34179
ChEBI 7824
ChemicalBook CB9238172
DrugBank DB00776
DrugCentral 2017
eMolecules 592941
EPA CompTox Dashboard DTXSID0045703
FDA SRS VZI5B1W380
Guide to Pharmacology 7254
Human Metabolome Database HMDB0014914
IBM Patent System 6D8EFE9DC72808C80D24E9D04493F293
KEGG Ligand C07492
LINCS LSM-5219
Mcule MCULE-9100100302
MolPort MolPort-001-685-316
NIH Clinical Collection SAM001246754
Nikkaji J21.258J
PharmGKB PA450732
PubChem 34312
PubChem: Drugs of the Future 12013820
PubChem: Thomson Pharma 15196775
Selleck Oxcarbazepine
SureChEMBL SCHEMBL35129
ZINC ZINC000000004724

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