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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1172
CHEMBL1172
Compound Name DESLORATADINE
ChEMBL Synonyms DESLORATADINE | MIDETORIN | CLARINEX | NEOCLARITYN | SCH 34117 | AERIUS
Max Phase 4 (Approved)
Trade Names NEOCLARITYN | DESLORATADINE | MIDETORIN | CLARINEX | AERIUS
Molecular Formula C19H19ClN2

Additional synonyms for CHEMBL1172 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1
Standard InChI InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-1 ...
Download InChI
Standard InChI Key JAUOIFJMECXRGI-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


CHEMBL1172

Molecule Features

CHEMBL1172 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

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
Lecithin Cholesterol Acyltransferase DeficiencyD007863Orphanet:79292Fish-eye disease1ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials
Dermatitis, AtopicD003876EFO:0000274atopic eczema3ClinicalTrials
Conjunctivitis, AllergicD003233EFO:0007141allergic conjunctivitis3ClinicalTrials
PruritusD011537HP:0000989Pruritus3ClinicalTrials
Common ColdD003139EFO:0007214common cold3ClinicalTrials
HypersensitivityD006967EFO:0003785allergy4ATC
ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
EczemaD004485HP:0000964Eczema3ClinicalTrials
UrticariaD014581EFO:0005531urticaria3ClinicalTrials

Clinical Data

ClinicalTrials.gov DESLORATADINE
The Cochrane Collaboration DESLORATADINE

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 CHEMBL1172. 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
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.995
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.879
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.754
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.318



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.984
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.731
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.556
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.471
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.312
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
310.8 310.1237 4.02 0 24.92 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
- 10.27 3.5 .84 2 22 0.79

Structural Alerts

There are no structural alerts for CHEMBL1172

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AX - Other antihistamines for systemic use
R06AX27 - desloratadine

ChemSpider ChemSpider:JAUOIFJMECXRGI-UHFFFAOYSA-N
DailyMed desloratadine
PubChem SID: 144205127 SID: 14742700 SID: 170464781 SID: 26719697 SID: 26754458 SID: 29215232 SID: 50086379
Wikipedia Desloratadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1172



ACToR 100643-71-8
BindingDB 50073179
Brenda 23330 194216
ChEBI 291342
ChemicalBook CB3462564
DrugBank DB00967
DrugCentral 814
eMolecules 877481
EPA CompTox Dashboard DTXSID1044196
FDA SRS FVF865388R
Guide to Pharmacology 7157
Human Metabolome Database HMDB0015102
IBM Patent System 5D8F39AD9B3CB767474DE350E06E1A04
LINCS LSM-5887
Mcule MCULE-2975958622
MolPort MolPort-000-883-875
NIH Clinical Collection SAM001246545
Nikkaji J574.133E
PharmGKB PA164776964
PubChem 124087
PubChem: Drugs of the Future 12013632
PubChem: Thomson Pharma 14874264
Selleck desloratadine
SureChEMBL SCHEMBL4425
ZINC ZINC000000001261

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