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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL485
CHEMBL485
Compound Name CODEINE
ChEMBL Synonyms BEPRO | CODEINE | COLREX COMPOUND | Codeine polistirex | CODEINE SULFATE | GALCODINE | AMBENYL COUGH SYRUP | Codeine Monohydrate | METHYLMORPHINE | EVACODE | CODEINE PHOSPHATE | 3-Methoxy-Morphanin Hydrochloride
Max Phase 4 (Approved)
Trade Names CODEINE SULFATE | EVACODE | GALCODINE | BEPRO | AMBENYL COUGH SYRUP | COLREX COMPOUND
Molecular Formula C18H21NO3

Additional synonyms for CHEMBL485 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
Standard InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14( ...
Download InChI
Standard InChI Key OROGSEYTTFOCAN-DNJOTXNNSA-N

Sources

  • British National Formulary
  • 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


CHEMBL485

Molecule Features

CHEMBL485 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Opioid receptors; mu/kappa/delta agonist Opioid receptors; mu/kappa/delta PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OsteoarthritisD010003EFO:0002506osteoarthritis3ClinicalTrials
SpasmD0130354DailyMed
MyopiaD009216HP:0000545Myopia3ClinicalTrials
Anemia, Sickle CellD000755Orphanet:232Sickle cell anemia1ClinicalTrials
ConstipationD003248HP:0002019constipation1ClinicalTrials
PainD010146EFO:0003843pain4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
ATC
ATC
ClinicalTrials
CoughD003371HP:0012735Cough4ClinicalTrials
ATC
ATC

Clinical Data

ClinicalTrials.gov CODEINE
The Cochrane Collaboration CODEINE

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 CHEMBL485. 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
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.436
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.422



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.804
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.635
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.616
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.406
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.231

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
299.4 299.1521 1.5 1 41.93 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.4 8.23 1.39 .46 1 22 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL485. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AA - Natural opium alkaloids
N02AA79 - codeine, combinations with psycholeptics

R - RESPIRATORY SYSTEM
R05 - COUGH AND COLD PREPARATIONS
R05D - COUGH SUPPRESSANTS, EXCL. COMBINATIONS WITH EXPECTORANTS
R05DA - Opium alkaloids and derivatives
R05DA04 - codeine

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AA - Natural opium alkaloids
N02AA59 - codeine, combinations excl. psycholeptics

ChemSpider ChemSpider:OROGSEYTTFOCAN-DNJOTXNNSA-N
DailyMed codeine phosphate codeine sulfate
PubChem SID: 144207280
Wikipedia Codeine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL485



ACToR 76-57-3
BindingDB 50105098 50019351
Brenda 2401
ChEBI 16714
DrugBank DB00318
DrugCentral 725
eMolecules 29533921
EPA CompTox Dashboard DTXSID2020341
FDA SRS UX6OWY2V7J
Guide to Pharmacology 1673
Human Metabolome Database HMDB0004995
IBM Patent System AAC18980BD4553FB871A13F0B7500D71
KEGG Ligand C06174
Metabolights MTBLC16714
Nikkaji J4.178E
PharmGKB PA449088
PubChem 5284371
PubChem: Thomson Pharma 14825207 15419416
SureChEMBL SCHEMBL3257
ZINC ZINC000003806721

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