ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL19019
CHEMBL19019
Compound Name NALTREXONE
ChEMBL Synonyms REVIA | NALOREX | Revia | Celupan | NALTREXONE HYDROCHLORIDE | EN-1639A | ADEPEND | Trexal | Trexan | EN-1639A [AS HYDROCHLORIDE] | OPIZONE | VIVITROL | NALTREXONE | Depade
Max Phase 4 (Approved)
Trade Names OPIZONE | Trexal | Trexan | ADEPEND | REVIA | NALOREX | NALTREXONE HYDROCHLORIDE | Celupan | Depade | VIVITROL
Molecular Formula C20H23NO4

Additional synonyms for CHEMBL19019 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=O)CC[C@@]36 ...
Download SMILES
Standard InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19( ...
Download InChI
Standard InChI Key DQCKKXVULJGBQN-XFWGSAIBSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL19019

Molecule Features

CHEMBL19019 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Opioid receptors; mu/kappa/delta antagonist Opioid receptors; mu/kappa/delta DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Mental DisordersD001523EFO:0000677mental or behavioural disorder1ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
Heroin DependenceD006556EFO:0004240heroin dependence3ClinicalTrials
Alcohol DrinkingD000428EFO:0004329alcohol drinking2ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence4ATC
ClinicalTrials
Dermatitis, AtopicD003876EFO:0000274atopic eczema1ClinicalTrials
Substance-Related DisordersD019966EFO:0003890drug dependence3ClinicalTrials
Amphetamine-Related DisordersD019969EFO:0004701metamphetamine dependence2ClinicalTrials
Borderline Personality DisorderD001883HP:0012076Borderline personality disorder3ClinicalTrials
Crohn DiseaseD003424EFO:0000384Crohn's disease2ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence3ClinicalTrials
ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia1ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
ClinicalTrials
ObesityD009765EFO:0001073obesity3ClinicalTrials
Obsessive-Compulsive DisorderD009771EFO:0004242obsessive-compulsive disorder2ClinicalTrials
Stress Disorders, Post-TraumaticD013313EFO:0001358post-traumatic stress disorder3ClinicalTrials
Tobacco Use DisorderD014029EFO:0003768nicotine dependence3ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence3ClinicalTrials
GamblingD005715EFO:0004699gambling behaviour3ClinicalTrials
TrichotillomaniaD0142562ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Colitis, UlcerativeD003093EFO:0000729ulcerative colitis2ClinicalTrials
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials

Clinical Data

ClinicalTrials.gov NALTREXONE
The Cochrane Collaboration NALTREXONE

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 CHEMBL19019. 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
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 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
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.685



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL1795167 Toll-like receptor 4 Mus musculus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 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
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL3638334 Opioid growth factor receptor-like protein 1 Homo sapiens 0.986
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.728
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.643

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
341.4 341.1627 1.53 2 70 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.16 7.5 2.05 1.6 1 25 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL19019. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07B - DRUGS USED IN ADDICTIVE DISORDERS
N07BB - Drugs used in alcohol dependence
N07BB04 - naltrexone

ChemSpider ChemSpider:DQCKKXVULJGBQN-XFWGSAIBSA-N
DailyMed naltrexone naltrexone hydrochloride
PubChem SID: 144205560 SID: 170465207

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL19019



ACToR 16590-41-3
BindingDB 50000787 60212
Brenda 15882
ChEBI 7465
DrugBank DB00704
DrugCentral 1765
eMolecules 8699294
EPA CompTox Dashboard DTXSID4046313
FDA SRS 5S6W795CQM
Guide to Pharmacology 1639
Human Metabolome Database HMDB0014842
IBM Patent System 0927D4EA1BDBC70FB8965AE3F1018FD3
KEGG Ligand C07253
LINCS LSM-3962
Mcule MCULE-7032963403
MolPort MolPort-004-920-221
Nikkaji J9.044A
PharmGKB PA450588
PubChem 5360515
PubChem: Thomson Pharma 14753731 14875729
SureChEMBL SCHEMBL34681
ZINC ZINC000000001773

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