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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL91397
CHEMBL91397
Compound Name RUPATADINE
ChEMBL Synonyms RUPATADINE
Max Phase 3
Trade Names
Molecular Formula C26H26ClN3

Additional synonyms for CHEMBL91397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc5cccnc35)CC2)c1
Standard InChI InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9- ...
Download InChI
Standard InChI Key WUZYKBABMWJHDL-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL91397

Molecule Features

CHEMBL91397 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule 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
HypersensitivityD006967EFO:0003785allergy3ATC
UrticariaD014581EFO:0005531urticaria3ClinicalTrials
Hematologic DiseasesD006402HP:0001871abnormality of blood and blood-forming tissues2ClinicalTrials

Clinical Data

ClinicalTrials.gov RUPATADINE
The Cochrane Collaboration RUPATADINE

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 CHEMBL91397. 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
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.998
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.790

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.999
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.999
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.909
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.416

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
416 415.1815 5.63 2 29.02 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.95 4.32 4.19 3 30 0.54

Structural Alerts

There are no structural alerts for CHEMBL91397

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AX - Other antihistamines for systemic use
R06AX28 - rupatadine

ChemSpider ChemSpider:WUZYKBABMWJHDL-UHFFFAOYSA-N
Wikipedia Rupatadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL91397



ACToR 158876-82-5
BindingDB 50036935
Brenda 38243
ChEBI 135673
ChemicalBook CB1346639
DrugBank DB11614
DrugCentral 2413
EPA CompTox Dashboard DTXSID00166534
FDA SRS 2AE8M83G3E
Human Metabolome Database HMDB0240234
IBM Patent System C26B2668ECF0BF68C7013616A0060BDB
LINCS LSM-45384
MolPort MolPort-021-783-054
Nikkaji J602.046A
PharmGKB PA165107052
PubChem 133017
PubChem: Thomson Pharma 14880034
SureChEMBL SCHEMBL27703
ZINC ZINC000000598829

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