ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1626
CHEMBL1626
Compound Name CLEMASTINE
ChEMBL Synonyms TAVIST-1 | HS-592 | TAVIST | TAVEGIL | CLEMASTINE | CLEMASTINE FUMARATE
Max Phase 4 (Approved)
Trade Names TAVEGIL | TAVIST-1 | CLEMASTINE FUMARATE | TAVIST
Molecular Formula C21H26ClNO

Additional synonyms for CHEMBL1626 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3
Standard InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13- ...
Download InChI
Standard InChI Key YNNUSGIPVFPVBX-NHCUHLMSSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1626

Molecule Features

CHEMBL1626 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
EczemaD004485HP:0000964Eczema3ClinicalTrials
UrticariaD014581EFO:0005531urticaria2ClinicalTrials
PruritusD011537HP:0000989Pruritus4ATC
Optic NeuritisD009902EFO:0007405optic neuritis2ClinicalTrials
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis2ClinicalTrials
HypersensitivityD006967EFO:0003785allergy1ClinicalTrials

Clinical Data

ClinicalTrials.gov CLEMASTINE
The Cochrane Collaboration CLEMASTINE

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 CHEMBL1626. 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
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.691

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.633

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
343.9 343.1703 5.1 6 12.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.23 5.3 2.66 2 24 0.72

Structural Alerts

There are no structural alerts for CHEMBL1626

Compound Cross References

ATC D - DERMATOLOGICALS
D04 - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04A - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04AA - Antihistamines for topical use
D04AA14 - clemastine

R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AA - Aminoalkyl ethers
R06AA04 - clemastine

R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AA - Aminoalkyl ethers
R06AA54 - clemastine, combinations

ChemSpider ChemSpider:YNNUSGIPVFPVBX-NHCUHLMSSA-N
DailyMed clemastine fumarate
PubChem SID: 11111002 SID: 11112618 SID: 11114089 SID: 124882478 SID: 152146162
Wikipedia Clemastine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1626



ACToR 15686-51-8
BindingDB 50253157 94606
ChEBI 3738
DrugBank DB00283
DrugCentral 671
EPA CompTox Dashboard DTXSID2022832
FDA SRS 95QN29S1ID
Guide to Pharmacology 6063
Human Metabolome Database HMDB0014428
IBM Patent System 64768604EACFE2D7217CC174DC956778
KEGG Ligand C06913
LINCS LSM-2655
Nikkaji J9.658J
PharmGKB PA164776997
PubChem 26987
PubChem: Thomson Pharma 14875878
SureChEMBL SCHEMBL4178
ZINC ZINC000000402830

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