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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87045
CHEMBL87045
Compound Name CIFENLINE
ChEMBL Synonyms CIBENZOLINE | RO 22-7796/001 | CIFENLINE | CIBENZOLINE SUCCINATE | CIFENLINE SUCCINATE | RO 22-7796
Max Phase 0
Trade Names
Molecular Formula C18H18N2

Additional synonyms for CHEMBL87045 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CN=C(N1)C2CC2(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16( ...
Download InChI
Standard InChI Key IPOBOOXFSRWSHL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL87045

Molecule Features

CHEMBL87045 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Arrhythmias, CardiacD001145EFO:0004269cardiac arrhythmia0ATC

Clinical Data

ClinicalTrials.gov CIFENLINE
The Cochrane Collaboration CIFENLINE

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 CHEMBL87045. 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 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.830

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL5221 Nischarin Rattus norvegicus 0.870
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.580

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
262.4 262.147 2.99 3 24.39 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.82 3.49 1.51 2 20 0.9

Structural Alerts

There are no structural alerts for CHEMBL87045

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01B - ANTIARRHYTHMICS, CLASS I AND III
C01BG - Other antiarrhythmics, class I and III
C01BG07 - cibenzoline

ChemSpider ChemSpider:IPOBOOXFSRWSHL-UHFFFAOYSA-N
PubChem SID: 26755692 SID: 90341191
Wikipedia Cibenzoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87045



ACToR 53267-01-9
BindingDB 50151856
ChEBI 135083
DrugCentral 630
eMolecules 36766931
EPA CompTox Dashboard DTXSID9022819
IBM Patent System FD1AC146C4B475C932152C4745AE685D
Nikkaji J10.744A
PubChem 2747
PubChem: Thomson Pharma 15095130
SureChEMBL SCHEMBL122806

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