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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL282121
CHEMBL282121
Compound Name MEBEVERINE
ChEMBL Synonyms COLOFAC IBS | FOMAC | CSAG-144 | COLOFAC MR | MEBEVERINE HYDROCHLORIDE | MEBEVERINE | COLOFAC | COLOFAC 100
Max Phase 4 (Approved)
Trade Names COLOFAC 100 | COLOFAC MR | COLOFAC | COLOFAC IBS | FOMAC
Molecular Formula C25H35NO5

Additional synonyms for CHEMBL282121 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2
Standard InChI InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20) ...
Download InChI
Standard InChI Key VYVKHNNGDFVQGA-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Drugs for Neglected Diseases Initiative (DNDi)
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL282121

Molecule Features

CHEMBL282121 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov MEBEVERINE
The Cochrane Collaboration MEBEVERINE

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 CHEMBL282121. 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
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.986
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.857
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.806
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.543
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.496
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.424
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.333
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.242



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.862
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.747
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.739
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.721
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.581
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.337
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.297
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.225
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
429.6 429.2515 4.6 13 57.23 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.51 5.77 3.7 2 31 0.34

Structural Alerts

There are 3 structural alerts for CHEMBL282121. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AA - Synthetic anticholinergics, esters with tertiary amino group
A03AA04 - mebeverine

ChemSpider ChemSpider:VYVKHNNGDFVQGA-UHFFFAOYSA-N
Wikipedia Mebeverine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL282121



ACToR 3625-06-7
ChEBI 91514
DrugBank DB12554
DrugCentral 1642
EPA CompTox Dashboard DTXSID6023238
Guide to Pharmacology 9011
IBM Patent System 0521F2D574DD4B06EC8CCBC88CBAEEE3
LINCS LSM-1296
MolPort MolPort-006-115-520
Nikkaji J8.191D
PubChem 4031
PubChem: Thomson Pharma 14832172
SureChEMBL SCHEMBL25804

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