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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL982
CHEMBL982
Compound Name NALMEFENE
ChEMBL Synonyms ORF 11676 | NALMETRENE | JF-1 | NALMEFENE | SELINCRO | Revex | NALMEFENE HYDROCHLORIDE | REVEX
Max Phase 4 (Approved)
Trade Names REVEX | SELINCRO
Molecular Formula C21H25NO3

Additional synonyms for CHEMBL982 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(=C)CC[C@@]36 ...
Download SMILES
Standard InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17( ...
Download InChI
Standard InChI Key WJBLNOPPDWQMCH-MBPVOVBZSA-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


CHEMBL982

Molecule Features

CHEMBL982 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GamblingD005715EFO:0004699gambling behaviour2ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence4ClinicalTrials
ATC
ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence1ClinicalTrials
Alcohol DrinkingD000428EFO:0004329alcohol drinking1ClinicalTrials
Smoking CessationD016540EFO:0004319smoking cessation2ClinicalTrials

Clinical Data

ClinicalTrials.gov NALMEFENE
The Cochrane Collaboration NALMEFENE

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 CHEMBL982. 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
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.231



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
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3222 Delta opioid receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL3638334 Opioid growth factor receptor-like protein 1 Homo sapiens 0.962
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.743

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
339.4 339.1834 2.51 2 52.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.38 7.68 1.63 1.06 1 25 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL982. 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
N07BB05 - nalmefene

ChemSpider ChemSpider:WJBLNOPPDWQMCH-MBPVOVBZSA-N
DailyMed nalmefene hydrochloride
PubChem SID: 144204424 SID: 170465281 SID: 50103951 SID: 855608
Wikipedia Nalmefene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL982



ACToR 55096-26-9
BindingDB 50045776
ChEBI 7457
DrugBank DB06230
DrugCentral 1876
eMolecules 592772 29534337
EPA CompTox Dashboard DTXSID8023347
FDA SRS TOV02TDP9I
Guide to Pharmacology 1628
IBM Patent System 696F5E543341F71892017DDF1880B455
KEGG Ligand C08027
LINCS LSM-6644
Metabolights MTBLC7457
Nikkaji J23.288B
PubChem 5284594
PubChem: Drugs of the Future 12013834
PubChem: Thomson Pharma 14875634 14753624
SureChEMBL SCHEMBL35230
ZINC ZINC000000403529

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