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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1788132
CHEMBL1788132
Compound Name LOFEXIDINE HYDROCHLORIDE
ChEMBL Synonyms BRITLOFEX | MDL 14,042 | LOFEXIDINE | LOFEXIDINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names BRITLOFEX | LOFEXIDINE
Molecular Formula C11H13Cl3N2O

Additional synonyms for CHEMBL1788132 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • British National Formulary
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1788132

Molecule Features

CHEMBL1788132 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
Opioid-Related DisordersD009293EFO:0005611opioid dependence3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov LOFEXIDINE HYDROCHLORIDE
The Cochrane Collaboration LOFEXIDINE HYDROCHLORIDE

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 CHEMBL1788132. 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 CHEMBL1788132

Compound Cross References

ChemSpider ChemSpider:DWWHMKBNNNZGHF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1788132



ACToR 21498-08-8
eMolecules 3714908
EPA CompTox Dashboard DTXSID0020781
MolPort MolPort-005-940-373
NIH Clinical Collection SAM001246820
PubChem 57516047 30667
PubChem: Drugs of the Future 12013767
PubChem: Thomson Pharma 16352450
SureChEMBL SCHEMBL124601

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