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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201203
CHEMBL1201203
Compound Name BENZTROPINE
ChEMBL Synonyms BENZATROPINE MESILATE | BENZTROPINE MESYLATE | COGENTIN | BENZTROPINE MESILATE | BENZATROPINE | BENZTROPINE
Max Phase 4 (Approved)
Trade Names COGENTIN | BENZTROPINE MESYLATE
Molecular Formula C21H25NO

Additional synonyms for CHEMBL1201203 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16- ...
Download InChI
Standard InChI Key GIJXKZJWITVLHI-PMOLBWCYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • 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


CHEMBL1201203

Molecule Features

CHEMBL1201203 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M1 antagonist Muscarinic acetylcholine receptor M1 FDA ISBN

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Temporomandibular Joint DisordersD013705EFO:0005279temporomandibular joint disorder2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
Nervous System DiseasesD009422EFO:0000618nervous system disease2ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease4ATC
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Clinical Data

ClinicalTrials.gov BENZTROPINE
The Cochrane Collaboration BENZTROPINE

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 CHEMBL1201203. 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
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL304 Norepinephrine transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.999
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.998
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.993
CHEMBL228 Serotonin transporter Homo sapiens 0.989
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.953
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.918
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.764
CHEMBL240 HERG Homo sapiens 0.476



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL304 Norepinephrine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.999
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.994
CHEMBL6184 Transporter Rattus norvegicus 0.987
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.863
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.819
CHEMBL237 Kappa opioid receptor Homo sapiens 0.776
CHEMBL233 Mu opioid receptor Homo sapiens 0.704
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.696
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.414
CHEMBL240 HERG Homo sapiens 0.339
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.296

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.4 307.1936 4.42 4 12.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.54 4.03 1.21 2 23 0.83

Structural Alerts

There are no structural alerts for CHEMBL1201203

Compound Cross References

ATC N - NERVOUS SYSTEM
N04 - ANTI-PARKINSON DRUGS
N04A - ANTICHOLINERGIC AGENTS
N04AC - Ethers of tropine or tropine derivatives
N04AC01 - benzatropine

ChemSpider ChemSpider:GIJXKZJWITVLHI-PMOLBWCYSA-N
DailyMed benztropine mesylate
PubChem SID: 144204856 SID: 144205248 SID: 29215426
Wikipedia Benzatropine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201203



ACToR 86-13-5
BindingDB 50366775
Brenda 66182
ChEBI 3048
DrugBank DB00245
DrugCentral 333
eMolecules 28218064
EPA CompTox Dashboard DTXSID9022659
FDA SRS 1NHL2J4X8K
Guide to Pharmacology 7601
Human Metabolome Database HMDB0014390
IBM Patent System 7CB6F860251737F9479CBB738302FC2C
Nikkaji J232.148C
PDBe CXQ
PubChem: Thomson Pharma 46492506
SureChEMBL SCHEMBL35388
ZINC ZINC000100036536

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