ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL887
CHEMBL887
Compound Name RASAGILINE
ChEMBL Synonyms Azilect | RASAGILINE | AZILECT | RASAGILINE MESYLATE | TVP-1012 | RASAGILINE MESILATE
Max Phase 4 (Approved)
Trade Names RASAGILINE MESYLATE | AZILECT
Molecular Formula C12H13N

Additional synonyms for CHEMBL887 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C#CCN[C@@H]1CCc2ccccc12
Standard InChI InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6 ...
Download InChI
Standard InChI Key RUOKEQAAGRXIBM-GFCCVEGCSA-N

Sources

  • BindingDB Database
  • 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


CHEMBL887

Molecule Features

CHEMBL887 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Monoamine oxidase B inhibitor Monoamine oxidase B FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis2ClinicalTrials
Restless Legs SyndromeD012148EFO:0004270restless legs syndrome2ClinicalTrials
Multiple System AtrophyD019578EFO:1001050multiple system atrophy2ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease2ClinicalTrials
Supranuclear Palsy, ProgressiveD013494Orphanet:683Progressive supranuclear palsy3ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease4ATC
ClinicalTrials
ClinicalTrials
DailyMed

Clinical Data

ClinicalTrials.gov RASAGILINE
The Cochrane Collaboration RASAGILINE

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 CHEMBL887. 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
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL5701 Serine/threonine-protein kinase TAO3 Homo sapiens 1.000
CHEMBL5261 Serine/threonine-protein kinase TAO1 Homo sapiens 1.000
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.998
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.967
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.940
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.916
CHEMBL222 Norepinephrine transporter Homo sapiens 0.444
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.381
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.377
CHEMBL3780 Small conductance calcium-activated potassium channel protein 3 Rattus norvegicus 0.370
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.329
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.310
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.244
CHEMBL5525 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Cavia porcellus 0.200



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5077 Butyrylcholinesterase Equus caballus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL5701 Serine/threonine-protein kinase TAO3 Homo sapiens 1.000
CHEMBL5261 Serine/threonine-protein kinase TAO1 Homo sapiens 1.000
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.990
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.970
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.964
CHEMBL220 Acetylcholinesterase Homo sapiens 0.962
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.885
CHEMBL3780 Small conductance calcium-activated potassium channel protein 3 Rattus norvegicus 0.775
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.727
CHEMBL5525 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Cavia porcellus 0.478
CHEMBL222 Norepinephrine transporter Homo sapiens 0.436
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.403
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.350
CHEMBL5335 Baculoviral IAP repeat-containing protein 3 Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
171.2 171.1048 1.9 2 12.03 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.95 1.68 1.54 1 13 0.67

Structural Alerts

There are 2 structural alerts for CHEMBL887. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N04 - ANTI-PARKINSON DRUGS
N04B - DOPAMINERGIC AGENTS
N04BD - Monoamine oxidase B inhibitors
N04BD02 - rasagiline

ChemSpider ChemSpider:RUOKEQAAGRXIBM-GFCCVEGCSA-N
DailyMed rasagiline mesylate
Wikipedia Rasagiline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL887



ACToR 136236-51-6
BindingDB 10989
Brenda 174632 163183 143736 135328 4421
ChEBI 63620
DrugBank DB01367
DrugCentral 3521
eMolecules 2727012
EPA CompTox Dashboard DTXSID3041112
FDA SRS 003N66TS6T
Guide to Pharmacology 6641
Human Metabolome Database HMDB0015454
IBM Patent System BD80E9F851CB0A03C887DCE988B4603C
LINCS LSM-45548
Mcule MCULE-4385913742
MolPort MolPort-003-850-132
Nikkaji J573.894F
PDBe RAU
PharmGKB PA164764584
PubChem 3052776
PubChem: Thomson Pharma 15120458 15219503
SureChEMBL SCHEMBL74699
ZINC ZINC000019875504

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