ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200906
CHEMBL1200906
Compound Name OXYPHENONIUM BROMIDE
ChEMBL Synonyms OXYPHENONIUM BROMIDE | ANTRENYL
Max Phase 4 (Approved)
Trade Names ANTRENYL
Molecular Formula C21H34BrNO3

Additional synonyms for CHEMBL1200906 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c2ccccc2
Standard InChI InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18 ...
Download InChI
Standard InChI Key UKLQXHUGTKWPSR-UHFFFAOYSA-M

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200906

Molecule Features

CHEMBL1200906 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:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M1 antagonist Muscarinic acetylcholine receptor M1 ISBN PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 ISBN PubMed

Clinical Data

ClinicalTrials.gov OXYPHENONIUM BROMIDE
The Cochrane Collaboration OXYPHENONIUM BROMIDE

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 CHEMBL1200906. 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
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.997
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.911
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.689
CHEMBL287 Sigma opioid receptor Homo sapiens 0.329
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.308



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.998
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.994
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.992
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.984
CHEMBL287 Sigma opioid receptor Homo sapiens 0.516
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.308
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
348.5 348.2533 3.48 8 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.01 - -.66 -.66 1 25 0.58

Structural Alerts

There are 4 structural alerts for CHEMBL1200906. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UKLQXHUGTKWPSR-UHFFFAOYSA-M
PubChem SID: 144204402 SID: 170465282 SID: 56422900 SID: 855750
Wikipedia Oxyphenonium_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200906



ACToR 50-10-2
eMolecules 6324209
EPA CompTox Dashboard DTXSID4045632
Mcule MCULE-1491988845
MolPort MolPort-000-735-345
NIH Clinical Collection SAM001246887
PubChem 5748
PubChem: Thomson Pharma 14782976
SureChEMBL SCHEMBL248890

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