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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1240
CHEMBL1240
Compound Name PROPANTHELINE BROMIDE
ChEMBL Synonyms Propantheline Bromide | PRO-BANTHINE
Max Phase 4 (Approved)
Trade Names PRO-BANTHINE | PROPANTHELINE BROMIDE
Molecular Formula C23H30BrNO3

Additional synonyms for CHEMBL1240 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C
Standard InChI InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22 ...
Download InChI
Standard InChI Key XLBIBBZXLMYSFF-UHFFFAOYSA-M

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1240

Molecule Features

CHEMBL1240 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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 ISBN PubMed PubMed PubMed PubMed PubMed
Muscarinic acetylcholine receptor M2 antagonist Muscarinic acetylcholine receptor M2 ISBN PubMed PubMed PubMed PubMed PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 ISBN PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Urinary Bladder, OveractiveD053201EFO:1000781overactive bladder1ClinicalTrials

Clinical Data

ClinicalTrials.gov PROPANTHELINE BROMIDE
The Cochrane Collaboration PROPANTHELINE 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 CHEMBL1240. 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
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.999
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.998
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.994
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.986
CHEMBL3872 C-C chemokine receptor type 1 Mus musculus 0.962
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.910
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.872
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.787
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.742
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.578
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.468
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.377
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.340
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.262
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.255
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.996
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 0.985
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.954
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.947
CHEMBL3872 C-C chemokine receptor type 1 Mus musculus 0.905
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.773
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.722
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.600
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.578
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.335
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.224
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.218

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
368.5 368.222 4.73 6 35.53 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.69 -.69 2 27 0.55

Structural Alerts

There are 5 structural alerts for CHEMBL1240. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLBIBBZXLMYSFF-UHFFFAOYSA-M
DailyMed propantheline bromide
PubChem SID: 144204817 SID: 144212648 SID: 170464881 SID: 26747652 SID: 50106913 SID: 56422773 SID: 855578
Wikipedia Propantheline_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1240



ACToR 50-34-0
ChEBI 8482
eMolecules 2726162
EPA CompTox Dashboard DTXSID2023519
FDA SRS UX9Z118X9F
MolPort MolPort-003-666-273
NIH Clinical Collection SAM002554922
PubChem 521275 9279
PubChem: Thomson Pharma 14808480
SureChEMBL SCHEMBL40291

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