ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1237102
CHEMBL1237102
Compound Name LEVOCABASTINE HYDROCHLORIDE
ChEMBL Synonyms LIVOSTIN | R 50,547 | LEVOCABASTINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names LIVOSTIN
Molecular Formula C26H30ClFN2O2

Additional synonyms for CHEMBL1237102 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.C[C@@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@@H]3CC[C@@](CC3)(C# ...
Download SMILES
Standard InChI InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21 ...
Download InChI
Standard InChI Key OICFWWJHIMKBCD-VALQNVSPSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1237102

Molecule Features

CHEMBL1237102 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H1 receptor antagonist Histamine H1 receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov LEVOCABASTINE HYDROCHLORIDE
The Cochrane Collaboration LEVOCABASTINE 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 CHEMBL1237102. 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
CHEMBL5412 C-C chemokine receptor type 2 Mus musculus 0.997

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5412 C-C chemokine receptor type 2 Mus musculus 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 0.477
CHEMBL4015 C-C chemokine receptor type 2 Homo sapiens 0.322
CHEMBL240 HERG Homo sapiens 0.277
CHEMBL2014 Nociceptin receptor Homo sapiens 0.247

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
420.5 420.2213 4.89 4 64.33 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.57 9.38 4.05 1.55 2 31 0.76

Structural Alerts

There are no structural alerts for CHEMBL1237102

Compound Cross References

ChemSpider ChemSpider:OICFWWJHIMKBCD-VALQNVSPSA-N
PubChem SID: 144204246 SID: 170465061 SID: 56463149

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1237102



ACToR 79547-78-7
ChEBI 31777
eMolecules 29539300
EPA CompTox Dashboard DTXSID9045508
FDA SRS 124XMA6YEI
MolPort MolPort-044-561-796
PubChem: Thomson Pharma 14931351
SureChEMBL SCHEMBL99969

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