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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117785
CHEMBL117785
Compound Name TETRABENAZINE
ChEMBL Synonyms RO 1-9569 | SD-809 | AUSTEDO | DUTETRABENAZINE | TETRABENAZINE | XENAZINE | TETMODIS | DEUTETRABENAZINE | NITOMAN | REVOCON | XENAZINE 25
Max Phase 4 (Approved)
Trade Names XENAZINE 25 | NITOMAN | TETMODIS | TETRABENAZINE | XENAZINE | AUSTEDO | REVOCON
Molecular Formula C19H27NO3

Additional synonyms for CHEMBL117785 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC
Standard InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23 ...
Download InChI
Standard InChI Key MKJIEFSOBYUXJB-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL117785

Molecule Features

CHEMBL117785 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Synaptic vesicular amine transporter inhibitor Synaptic vesicular amine transporter DailyMed FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Huntington DiseaseD006816Orphanet:399Huntington disease4ClinicalTrials
ClinicalTrials
DailyMed
Movement DisordersD009069EFO:0004280movement disorder3ClinicalTrials
ClinicalTrials
ChoreaD002819EFO:0004152chorea4ClinicalTrials
FDA
Tourette SyndromeD005879EFO:0004895Tourette syndrome2ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov TETRABENAZINE
The Cochrane Collaboration TETRABENAZINE

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 CHEMBL117785. 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
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.897
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.815
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.688
CHEMBL4081 Coagulation factor III Homo sapiens 0.593
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.584
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.506
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 0.424
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.237



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.999
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.890
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.687
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.565
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 0.504
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.378
CHEMBL4081 Coagulation factor III Homo sapiens 0.270
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.260
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.253
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
317.4 317.1991 3.24 4 38.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.46 2.93 2.88 1 23 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL117785. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07X - OTHER NERVOUS SYSTEM DRUGS
N07XX - Other nervous system drugs
N07XX06 - tetrabenazine

ChemSpider ChemSpider:MKJIEFSOBYUXJB-UHFFFAOYSA-N
DailyMed deutetrabenazine tetrabenazine
PubChem SID: 144205356 SID: 170464675 SID: 29216102 SID: 50086515 SID: 90341774
Wikipedia Tetrabenazine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117785



ACToR 58-46-8
BindingDB 50017701
ChEBI 64028
ChemicalBook CB5339246
DrugBank DB04844
eMolecules 2578999
EPA CompTox Dashboard DTXSID0042614
Guide to Pharmacology 4834
Human Metabolome Database HMDB0015592
IBM Patent System E2F598DC7CFBFFDDF0F74BAF1B332001
KEGG Ligand C11168
LINCS LSM-36891
Mcule MCULE-5822627411
MolPort MolPort-002-712-672
Nikkaji J4.592F
PharmGKB PA140222719
PubChem 6018
PubChem: Thomson Pharma 14975282
SureChEMBL SCHEMBL62026

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