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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL936
CHEMBL936
Compound Name DIPHENIDOL
ChEMBL Synonyms DIPHENIDOL PAMOATE | SK-478-A | DIFENIDOL | SK&F 478 | SK-478 | SK&F 478-J | VONTROL | DIPHENIDOL HYDROCHLORIDE | Diphenidol | SK&F 478-A | DIFENIDOL HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names VONTROL
Molecular Formula C21H27NO

Additional synonyms for CHEMBL936 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3
Standard InChI InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20 ...
Download InChI
Standard InChI Key OGAKLTJNUQRZJU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL936

Molecule Features

CHEMBL936 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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 PubMed PubMed

Clinical Data

ClinicalTrials.gov DIPHENIDOL
The Cochrane Collaboration DIPHENIDOL

Metabolites for CHEMBL936

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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 CHEMBL936. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.999
CHEMBL231 Histamine H1 receptor Homo sapiens 0.992
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.990
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.924
CHEMBL264 Histamine H3 receptor Homo sapiens 0.922
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.922
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.908
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.908
CHEMBL2954 Cathepsin S Homo sapiens 0.901
CHEMBL3263 Histamine H3 receptor Mus musculus 0.671
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.508
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.495
CHEMBL5525 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Cavia porcellus 0.385
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.369



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.998
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.996
CHEMBL231 Histamine H1 receptor Homo sapiens 0.981
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.977
CHEMBL2954 Cathepsin S Homo sapiens 0.951
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.950
CHEMBL264 Histamine H3 receptor Homo sapiens 0.945
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.798
CHEMBL3263 Histamine H3 receptor Mus musculus 0.771
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.728
CHEMBL3241 Histamine N-methyltransferase Rattus norvegicus 0.716
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.659
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.623

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
309.5 309.2093 4.19 6 23.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.54 9.74 3.13 .87 2 23 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL936. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OGAKLTJNUQRZJU-UHFFFAOYSA-N
PubChem SID: 11112531 SID: 144206624 SID: 170465280 SID: 50100475
Wikipedia Diphenidol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL936



ACToR 972-02-1
ChEBI 4638
DrugBank DB01231
DrugCentral 313
eMolecules 1986522
EPA CompTox Dashboard DTXSID3022950
FDA SRS NQO8R319LY
Guide to Pharmacology 7163
Human Metabolome Database HMDB0015361
IBM Patent System 7A5433EA28682D1B639857F09E94A44F
KEGG Ligand C06961
LINCS LSM-2008
Mcule MCULE-2100126557
Nikkaji J7.202H
NMRShiftDB 20208306
PharmGKB PA164746037
PubChem 3055
PubChem: Thomson Pharma 15420107
SureChEMBL SCHEMBL34469
ZINC ZINC000000968266

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