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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1123
CHEMBL1123
Compound Name DICYCLOMINE
ChEMBL Synonyms MERBENTYL | DICYCLOVERINE | DICYCLOMINE HYDROCHLORIDE | BENTYL PRESERVATIVE FREE | BENTYL | Bentyl | DICYCLOMINE | DICYCLOMINE HYDROCHLORIDE (PRESERVATIVE-FREE) | MERBENTYL 20 | DICYCLOVERINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names BENTYL | DICYCLOMINE HYDROCHLORIDE (PRESERVATIVE-FREE) | MERBENTYL | BENTYL PRESERVATIVE FREE | MERBENTYL 20 | DICYCLOMINE HYDROCHLORIDE
Molecular Formula C19H35NO2

Additional synonyms for CHEMBL1123 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2
Standard InChI InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-1 ...
Download InChI
Standard InChI Key CURUTKGFNZGFSE-UHFFFAOYSA-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


CHEMBL1123

Molecule Features

CHEMBL1123 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 DailyMed ISBN
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 DailyMed ISBN

Clinical Data

ClinicalTrials.gov DICYCLOMINE
The Cochrane Collaboration DICYCLOMINE

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 CHEMBL1123. 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
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.998
CHEMBL287 Sigma opioid receptor Homo sapiens 0.998
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.992
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.934
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.885
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.718
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.293



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.999
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.994
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.979
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.915
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.865
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.345

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
309.5 309.2668 4.4 7 29.54 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.24 4.64 2.82 0 22 0.65

Structural Alerts

There are 3 structural alerts for CHEMBL1123. 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
A03AA07 - dicycloverine

ChemSpider ChemSpider:CURUTKGFNZGFSE-UHFFFAOYSA-N
DailyMed dicyclomine hydrochloride
PubChem SID: 11111098 SID: 11112188 SID: 144207120 SID: 170464896 SID: 50100226 SID: 50104289 SID: 90341021
Wikipedia Dicycloverine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1123



ACToR 77-19-0 104959-55-9
BindingDB 50010101
ChEBI 4514
DrugBank DB00804
DrugCentral 868
eMolecules 629062
EPA CompTox Dashboard DTXSID1022926
FDA SRS 4KV4X8IF6V
Guide to Pharmacology 355
Human Metabolome Database HMDB0014942
IBM Patent System 094C244FF14E831991FBCB7C9F5147E4
KEGG Ligand C06951
LINCS LSM-3534
Mcule MCULE-9110194493
MolPort MolPort-001-832-617
Nikkaji J4.195E
NMRShiftDB 20208884
PharmGKB PA164744928
PubChem 3042
PubChem: Thomson Pharma 15048766
SureChEMBL SCHEMBL3317
ZINC ZINC000001530613

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