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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1500276
CHEMBL1500276
Compound Name OXELADIN
ChEMBL Synonyms OXELADIN CITRATE | OXELADIN TANNATE | OXELADIN
Max Phase 0
Trade Names
Molecular Formula C20H33NO3

Additional synonyms for CHEMBL1500276 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1
Standard InChI InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24- ...
Download InChI
Standard InChI Key IQADUMSPOQKAAO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1500276

Molecule Features

CHEMBL1500276 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov OXELADIN
The Cochrane Collaboration OXELADIN

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 CHEMBL1500276. 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
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
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
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.999
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.999
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.994
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.984
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.979
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.972
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.447
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.272



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.998
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.944
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.928
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.920
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.918
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.891
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.786
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.685
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.459
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.236
CHEMBL4633 Voltage-gated potassium channel subunit Kv1.3 Homo sapiens 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
335.5 335.246 3.65 12 38.77 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.69 4.37 2.14 1 24 0.43

Structural Alerts

There are 5 structural alerts for CHEMBL1500276. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R05 - COUGH AND COLD PREPARATIONS
R05D - COUGH SUPPRESSANTS, EXCL. COMBINATIONS WITH EXPECTORANTS
R05DB - Other cough suppressants
R05DB09 - oxeladin

ChemSpider ChemSpider:IQADUMSPOQKAAO-UHFFFAOYSA-N
PubChem SID: 26660767
Wikipedia Oxeladin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1500276



ACToR 468-61-1
ChEBI 135424
DrugBank DB04822
DrugCentral 2018
eMolecules 31796417
EPA CompTox Dashboard DTXSID0048343
FDA SRS SNC1080T5Y
IBM Patent System 7818457E9B5804BBE5F585816A66C185
Mcule MCULE-3443472025
MolPort MolPort-006-111-364
Nikkaji J5.923D
PubChem 4619
PubChem: Thomson Pharma 14826921
SureChEMBL SCHEMBL405413
ZINC ZINC000003874580

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