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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201294
CHEMBL1201294
Compound Name DIPHENOXYLATE
ChEMBL Synonyms Diphenoxylate | DIPHENOXYLATE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C30H32N2O2

Additional synonyms for CHEMBL1201294 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4
Standard InChI InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21 ...
Download InChI
Standard InChI Key HYPPXZBJBPSRLK-UHFFFAOYSA-N

Sources

  • 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


CHEMBL1201294

Molecule Features

CHEMBL1201294 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Mu opioid receptor agonist Mu opioid receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Postoperative Nausea and VomitingD020250EFO:0004888post operative nausea and vomiting3ClinicalTrials

Clinical Data

ClinicalTrials.gov DIPHENOXYLATE
The Cochrane Collaboration DIPHENOXYLATE

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 CHEMBL1201294. 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
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 0.999
CHEMBL4072 Cathepsin B Homo sapiens 0.967
CHEMBL268 Cathepsin K Homo sapiens 0.914
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.710
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.600
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.542
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.443
CHEMBL287 Sigma opioid receptor Homo sapiens 0.385
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.308
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.258
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.209
CHEMBL2014 Nociceptin receptor Homo sapiens 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL2413 C-C chemokine receptor type 1 Homo sapiens 1.000
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 0.997
CHEMBL4072 Cathepsin B Homo sapiens 0.995
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.797
CHEMBL268 Cathepsin K Homo sapiens 0.672
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.595
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.573
CHEMBL240 HERG Homo sapiens 0.569
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.521
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.449
CHEMBL2954 Cathepsin S Homo sapiens 0.405
CHEMBL287 Sigma opioid receptor Homo sapiens 0.405
CHEMBL2014 Nociceptin receptor Homo sapiens 0.302
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.242
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 0.225
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
452.6 452.2464 5.48 8 53.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.28 4.51 4.27 3 34 0.42

Structural Alerts

There are 2 structural alerts for CHEMBL1201294. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A07 - ANTIDIARRHEALS, INTESTINAL ANTIINFLAMMATORY/ANTIINFECTIVE AGENTS
A07D - ANTIPROPULSIVES
A07DA - Antipropulsives
A07DA01 - diphenoxylate

ChemSpider ChemSpider:HYPPXZBJBPSRLK-UHFFFAOYSA-N
DailyMed diphenoxylate hydrochloride
PubChem SID: 50113007
Wikipedia Diphenoxylate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201294



ACToR 915-30-0
BindingDB 50401672
ChEBI 4639
ChemicalBook CB3301641
DrugBank DB01081
DrugCentral 918
EPA CompTox Dashboard DTXSID8022951
FDA SRS 73312P173G
Guide to Pharmacology 7164
Human Metabolome Database HMDB0015213
IBM Patent System 2ED13ADF074BB0AFF7F0FD8DB48CC31C
KEGG Ligand C07872
LINCS LSM-5534
Nikkaji J7.167F
PharmGKB PA164746539
PubChem 13505
PubChem: Thomson Pharma 15355339
SureChEMBL SCHEMBL42940
ZINC ZINC000003830716

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