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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL972
CHEMBL972
Compound Name SELEGILINE
ChEMBL Synonyms STILLINE 5 | Eldepryl | VIVAPRYL | CENTRAPRYL 10 | SELEGILINE | EMSAM | ZELAPAR | STILLINE 10 | ELDEPRYL | SELEGILINE HYDROCHLORIDE | L-DEPRENYL | ENSAM | CENTRAPRYL 5 | Zelapar
Max Phase 4 (Approved)
Trade Names STILLINE 5 | CENTRAPRYL 10 | VIVAPRYL | EMSAM | ELDEPRYL | STILLINE 10 | ZELAPAR | SELEGILINE HYDROCHLORIDE | ENSAM | Eldepryl | Zelapar | CENTRAPRYL 5
Molecular Formula C13H17N

Additional synonyms for CHEMBL972 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](Cc1ccccc1)N(C)CC#C
Standard InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9 ...
Download InChI
Standard InChI Key MEZLKOACVSPNER-GFCCVEGCSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL972

Molecule Features

CHEMBL972 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:Y Black Box:Y 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
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence3ClinicalTrials
Borderline Personality DisorderD001883HP:0012076Borderline personality disorder3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia0ClinicalTrials
Tobacco Use DisorderD014029EFO:0003768nicotine dependence2ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease4ATC
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov SELEGILINE
The Cochrane Collaboration SELEGILINE

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 CHEMBL972. 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
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL1951 Monoamine oxidase A Homo sapiens 1.000
CHEMBL2039 Monoamine oxidase B Homo sapiens 1.000
CHEMBL3160 Thymidylate synthase Mus musculus 1.000
CHEMBL5763 Cholinesterase Equus caballus 0.996
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.979
CHEMBL3254 Monoamine oxidase A Bos taurus 0.978
CHEMBL3942 Neurokinin 1 receptor Cavia porcellus 0.845
CHEMBL3369 Neprilysin Rattus norvegicus 0.785
CHEMBL4779 Papain Carica papaya 0.740
CHEMBL4072 Cathepsin B Homo sapiens 0.233
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 1.000
CHEMBL3358 Monoamine oxidase A Rattus norvegicus 1.000
CHEMBL1951 Monoamine oxidase A Homo sapiens 1.000
CHEMBL2039 Monoamine oxidase B Homo sapiens 1.000
CHEMBL3254 Monoamine oxidase A Bos taurus 1.000
CHEMBL3160 Thymidylate synthase Mus musculus 0.999
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.999
CHEMBL3942 Neurokinin 1 receptor Cavia porcellus 0.842
CHEMBL3369 Neprilysin Rattus norvegicus 0.798
CHEMBL2756 Monoamine oxidase B Bos taurus 0.726
CHEMBL5763 Cholinesterase Equus caballus 0.676
CHEMBL2088 Carboxypeptidase A1 Homo sapiens 0.321
CHEMBL4779 Papain Carica papaya 0.279

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
187.3 187.1361 2.18 4 3.24 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.53 2.68 2.31 1 14 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL972. 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
N04BD01 - selegiline

ChemSpider ChemSpider:MEZLKOACVSPNER-GFCCVEGCSA-N
DailyMed selegiline selegiline hydrochloride
PubChem SID: 11113910 SID: 26752066
Wikipedia Selegiline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL972



ACToR 14611-51-9
BindingDB 15579
Brenda 25451 174639 107161 163217 4383 36352 10327
ChEBI 9086
DrugBank DB01037
DrugCentral 2429
eMolecules 877276
EPA CompTox Dashboard DTXSID6023575
FDA SRS 2K1V7GP655
Guide to Pharmacology 6639
IBM Patent System 59CBA247D619927D26A8F6E93F7CEB52
KEGG Ligand C07245
LINCS LSM-5920
Metabolights MTBLC9086
Nikkaji J34.132K
PharmGKB PA451316
PubChem 26757
PubChem: Thomson Pharma 14772861 14797266
SureChEMBL SCHEMBL22232
ZINC ZINC000019632633

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