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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL17860
CHEMBL17860
Compound Name LOFEXIDINE
ChEMBL Synonyms BRITLOFEX | LOFEXIDINE | MDL 14,042 | LOFEXIDINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names BRITLOFEX | LOFEXIDINE
Molecular Formula C11H12Cl2N2O

Additional synonyms for CHEMBL17860 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Oc1c(Cl)cccc1Cl)C2=NCCN2
Standard InChI InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4- ...
Download InChI
Standard InChI Key KSMAGQUYOIHWFS-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL17860

Molecule Features

CHEMBL17860 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence1ClinicalTrials
Opioid-Related DisordersD009293EFO:0005611opioid dependence3ClinicalTrials
ClinicalTrials
Heroin DependenceD006556EFO:0004240heroin dependence1ClinicalTrials
Liver FailureD0170931ClinicalTrials
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials
Substance-Related DisordersD019966EFO:0003890drug dependence4ATC

Clinical Data

ClinicalTrials.gov LOFEXIDINE
The Cochrane Collaboration LOFEXIDINE

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 CHEMBL17860. 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
CHEMBL3923 Nischarin Homo sapiens 0.997
CHEMBL222 Norepinephrine transporter Homo sapiens 0.742
CHEMBL5221 Nischarin Rattus norvegicus 0.708
CHEMBL4649 Corticotropin releasing factor receptor 1 Rattus norvegicus 0.394
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.246

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 0.998
CHEMBL5221 Nischarin Rattus norvegicus 0.985
CHEMBL4649 Corticotropin releasing factor receptor 1 Rattus norvegicus 0.714
CHEMBL222 Norepinephrine transporter Homo sapiens 0.691

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
259.1 258.0327 2.76 3 33.62 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.8 3.04 1.18 1 16 0.91

Structural Alerts

There are no structural alerts for CHEMBL17860

Compound Cross References

ATC N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07B - DRUGS USED IN ADDICTIVE DISORDERS
N07BC - Drugs used in opioid dependence
N07BC04 - lofexidine

ChemSpider ChemSpider:KSMAGQUYOIHWFS-UHFFFAOYSA-N
PubChem SID: 170466275
Wikipedia Lofexidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL17860



ACToR 31036-80-3
BindingDB 50019646 85233
ChEBI 51368
DrugBank DB04948
DrugCentral 1593
eMolecules 36552991
EPA CompTox Dashboard DTXSID7023221
Guide to Pharmacology 9868
Human Metabolome Database HMDB0015606
IBM Patent System C43F729BDAB8D1C47DA1853D3871B9B8
LINCS LSM-4951
MolPort MolPort-003-848-405
Nikkaji J20.359I
PharmGKB PA164744510
PubChem 30668
PubChem: Thomson Pharma 14774610
SureChEMBL SCHEMBL48960

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