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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201191
CHEMBL1201191
Compound Name LEVOCETIRIZINE
ChEMBL Synonyms LEVOCETIRIZINE | XUSAL | LEVOCETIRIZINE DIHYDROCHLORIDE | UCB 28556 | XYZALL | XYZAL | XYZAL ALLERGY 24HR
Max Phase 4 (Approved)
Trade Names XYZAL ALLERGY 24HR | XYZAL | XYZALL | LEVOCETIRIZINE DIHYDROCHLORIDE | XUSAL
Molecular Formula C21H25ClN2O3

Additional synonyms for CHEMBL1201191 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3
Standard InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-1 ...
Download InChI
Standard InChI Key ZKLPARSLTMPFCP-OAQYLSRUSA-N

Sources

  • British National Formulary
  • 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


CHEMBL1201191

Molecule Features

CHEMBL1201191 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y 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
Dermatitis, AtopicD003876EFO:0000274atopic eczema3ClinicalTrials
Rhinitis, VasomotorD012223EFO:0007533vasomotor rhinitis3ClinicalTrials
EczemaD004485HP:0000964Eczema3ClinicalTrials
RhinitisD0122203ClinicalTrials
ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials
UrticariaD014581EFO:0005531urticaria4ClinicalTrials
DailyMed
DailyMed
ClinicalTrials
Colorectal NeoplasmsD015179EFO:0004142colorectal neoplasm2ClinicalTrials
CoughD003371HP:0012735Cough2ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
Skin ManifestationsD0128774DailyMed
DailyMed
AsthmaD001249EFO:0000270asthma3ClinicalTrials
HypersensitivityD006967EFO:0003785allergy1ClinicalTrials

Clinical Data

ClinicalTrials.gov LEVOCETIRIZINE
The Cochrane Collaboration LEVOCETIRIZINE

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 CHEMBL1201191. 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
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.998
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.986
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.984
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.966
CHEMBL338 Dopamine transporter Rattus norvegicus 0.948
CHEMBL264 Histamine H3 receptor Homo sapiens 0.881
CHEMBL313 Serotonin transporter Rattus norvegicus 0.767
CHEMBL228 Serotonin transporter Homo sapiens 0.652
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.606
CHEMBL287 Sigma opioid receptor Homo sapiens 0.340
CHEMBL2014 Nociceptin receptor Homo sapiens 0.340
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.215
CHEMBL5107 Voltage-gated N-type calcium channel alpha-1B subunit Rattus norvegicus 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.997
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.994
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.993
CHEMBL313 Serotonin transporter Rattus norvegicus 0.990
CHEMBL228 Serotonin transporter Homo sapiens 0.946
CHEMBL264 Histamine H3 receptor Homo sapiens 0.919
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.903
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.887
CHEMBL2014 Nociceptin receptor Homo sapiens 0.874
CHEMBL338 Dopamine transporter Rattus norvegicus 0.794
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.739
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.549
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.520
CHEMBL287 Sigma opioid receptor Homo sapiens 0.465
CHEMBL238 Dopamine transporter Homo sapiens 0.445
CHEMBL5107 Voltage-gated N-type calcium channel alpha-1B subunit Rattus norvegicus 0.387
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.323
CHEMBL240 HERG Homo sapiens 0.271

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
388.9 388.1554 3.15 8 53.01 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.46 6.71 1.62 -1.45 2 27 0.7

Structural Alerts

There are 2 structural alerts for CHEMBL1201191. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AE - Piperazine derivatives
R06AE09 - levocetirizine

ChemSpider ChemSpider:ZKLPARSLTMPFCP-OAQYLSRUSA-N
DailyMed levocetirizine dihydrochloride
PubChem SID: 26719822 SID: 49681558
Wikipedia Levocetirizine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201191



ACToR 130018-77-8
BindingDB 85030
ChEBI 94559
ChemicalBook CB5712207
DrugBank DB06282
DrugCentral 1566
eMolecules 31225141
EPA CompTox Dashboard DTXSID60156294
FDA SRS 6U5EA9RT2O
Guide to Pharmacology 1214
Human Metabolome Database HMDB0240226
IBM Patent System CDE7FE006745B86ACD6B38630E1ACD56
LINCS LSM-5412
Mcule MCULE-5295925191
MolPort MolPort-005-935-334
NIH Clinical Collection SAM001246575
Nikkaji J1.370.778B
PDBe LCR
PubChem 1549000 28145931
PubChem: Thomson Pharma 14927596
SureChEMBL SCHEMBL4914
ZINC ZINC000019364230

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