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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL978
CHEMBL978
Compound Name METHACHOLINE
ChEMBL Synonyms Methacholine | Provocholine | METHACHOLINE CHLORIDE | METHACHOLINE BROMIDE | PROVOCHOLINE
Max Phase 4 (Approved)
Trade Names PROVOCHOLINE
Molecular Formula C8H18NO2+

Additional synonyms for CHEMBL978 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C[N+](C)(C)C)OC(=O)C
Standard InChI InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
Standard InChI Key NZWOPGCLSHLLPA-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL978

Molecule Features

CHEMBL978 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:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AsthmaD001249EFO:0000270asthma3ClinicalTrials

Clinical Data

ClinicalTrials.gov METHACHOLINE
The Cochrane Collaboration METHACHOLINE

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 CHEMBL978. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
160.2 160.1332 0.64 3 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -3.45 -3.45 0 11 0.45

Structural Alerts

There are 3 structural alerts for CHEMBL978. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NZWOPGCLSHLLPA-UHFFFAOYSA-N
DailyMed methacholine chloride
PubChem SID: 90340728
Wikipedia Methacholine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL978



ACToR 55-92-5
BindingDB 48918
Brenda 50700 127681
ChEBI 6804
DrugBank DB06709
DrugCentral 1726
EPA CompTox Dashboard DTXSID2046967
Guide to Pharmacology 7438
Human Metabolome Database HMDB0015654
IBM Patent System FD85151A7AD747A9C1ECCB695DF5ACEC
KEGG Ligand C07471
LINCS LSM-6405
Mcule MCULE-6246299571
Nikkaji J11.055H
PharmGKB PA165958382
PubChem 1993
PubChem: Thomson Pharma 15171020
SureChEMBL SCHEMBL69103

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