ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL998
CHEMBL998
Compound Name LORATADINE
ChEMBL Synonyms ALAVERT | CLARITYN | CLARITIN REDITABS | CHILDREN'S CLARITIN | CLARITIN HIVES RELIEF REDITAB | LORATADINE | HAY-RITE | CLARITYNE | SCH 29851 | ROLETRA | CLARITIN | Claritin-D | LORATADINE REDIDOSE | CLARITYN RAPIDE | CLARITIN HIVES RELIEF
Max Phase 4 (Approved)
Trade Names ALAVERT | CLARITIN REDITABS | CLARITYN | CLARITYNE | HAY-RITE | CLARITIN | ROLETRA | CLARITIN HIVES RELIEF | CLARITYN RAPIDE | LORATADINE REDIDOSE | LORATADINE | CHILDREN'S CLARITIN | CLARITIN HIVES RELIEF REDITAB
Molecular Formula C22H23ClN2O2

Additional synonyms for CHEMBL998 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1
Standard InChI InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-1 ...
Download InChI
Standard InChI Key JCCNYMKQOSZNPW-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL998

Molecule Features

CHEMBL998 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y 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 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Dermatitis, AtopicD003876EFO:0000274atopic eczema1ClinicalTrials
AsthmaD001249EFO:0000270asthma3ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials
LymphomaD008223EFO:0000574lymphoma0ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis1ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
UrticariaD014581EFO:0005531urticaria2ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis1ClinicalTrials
HypersensitivityD006967EFO:0003785allergy4ATC
ClinicalTrials
PainD010146EFO:0003843pain2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov LORATADINE
The Cochrane Collaboration LORATADINE

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 CHEMBL998. 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
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.376
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.359
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.323
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.226



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 1.000
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.976
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.584

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
382.9 382.1448 4.89 1 42.43 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.27 3.9 3.9 2 27 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL998. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AX - Other antihistamines for systemic use
R06AX13 - loratadine

ChemSpider ChemSpider:JCCNYMKQOSZNPW-UHFFFAOYSA-N
DailyMed loratadine
PubChem SID: 104171183 SID: 11111394 SID: 11113345 SID: 124880597 SID: 124880599 SID: 144203736 SID: 144211849 SID: 170464867 SID: 26719690 SID: 26747010 SID: 26751528 SID: 50104102 SID: 535878 SID: 56424146 SID: 85231118 SID: 855843 SID: 90340694
Wikipedia Loratadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL998



ACToR 79794-75-5
BindingDB 22876
Brenda 122950 125889 23329 127070
ChEBI 6538
ChemicalBook CB5283770
DrugBank DB00455
DrugCentral 1605
eMolecules 591473
EPA CompTox Dashboard DTXSID2023224
FDA SRS 7AJO3BO7QN
Guide to Pharmacology 7216
Human Metabolome Database HMDB0005000
IBM Patent System E55492CBE1FBE80F7CC0CF52E7D315EC
LINCS LSM-5891
Mcule MCULE-5073177964
MolPort MolPort-002-507-846
NIH Clinical Collection SAM001246987
Nikkaji J23.749C
PharmGKB PA450266
PubChem 3957
PubChem: Drugs of the Future 12013131
PubChem: Thomson Pharma 14804759
Selleck Loratadine
SureChEMBL SCHEMBL4596
ZINC ZINC000000537931

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