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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201271
CHEMBL1201271
Compound Name BUCLIZINE
ChEMBL Synonyms BUCLADIN | EQUIVERT | BUCLADIN-S | BUCLIZINE HYDROCHLORIDE | Buclizine | UCB 4445
Max Phase 4 (Approved)
Trade Names BUCLADIN-S | BUCLADIN | EQUIVERT
Molecular Formula C28H33ClN2

Additional synonyms for CHEMBL1201271 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1
Standard InChI InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-1 ...
Download InChI
Standard InChI Key MOYGZHXDRJNJEP-UHFFFAOYSA-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


CHEMBL1201271

Molecule Features

CHEMBL1201271 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H1 receptor antagonist Histamine H1 receptor KEGG PubMed

Clinical Data

ClinicalTrials.gov BUCLIZINE
The Cochrane Collaboration BUCLIZINE

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 CHEMBL1201271. 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
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 0.999
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.996
CHEMBL5107 Voltage-gated N-type calcium channel alpha-1B subunit Rattus norvegicus 0.992
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.969
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.966
CHEMBL2010631 C-X-C chemokine receptor type 7 Homo sapiens 0.964
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.784
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.693
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.558
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.462
CHEMBL287 Sigma opioid receptor Homo sapiens 0.460
CHEMBL264 Histamine H3 receptor Homo sapiens 0.251
CHEMBL3465 Sigma opioid receptor Mus musculus 0.228



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 1.000
CHEMBL5107 Voltage-gated N-type calcium channel alpha-1B subunit Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.997
CHEMBL2010631 C-X-C chemokine receptor type 7 Homo sapiens 0.993
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.976
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.973
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.964
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.913
CHEMBL3473 C-C chemokine receptor type 3 Homo sapiens 0.873
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.788
CHEMBL3427 Dopamine D2 receptor Mus musculus 0.748
CHEMBL287 Sigma opioid receptor Homo sapiens 0.593
CHEMBL2335 Lysosomal Pro-X carboxypeptidase Homo sapiens 0.524
CHEMBL236 Delta opioid receptor Homo sapiens 0.500
CHEMBL264 Histamine H3 receptor Homo sapiens 0.496
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.446

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
433 432.2332 6.54 5 6.48 NEUTRAL


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
- 6.84 6.43 6.32 3 31 0.45

Structural Alerts

There are no structural alerts for CHEMBL1201271

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AE - Piperazine derivatives
R06AE51 - buclizine, combinations

R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AE - Piperazine derivatives
R06AE01 - buclizine

ChemSpider ChemSpider:MOYGZHXDRJNJEP-UHFFFAOYSA-N
Wikipedia Buclizine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201271



ACToR 82-95-1
ChEBI 3205
DrugBank DB00354
DrugCentral 416
EPA CompTox Dashboard DTXSID0022694
Guide to Pharmacology 7134
Human Metabolome Database HMDB0014498
IBM Patent System 37FD55C3EBE4BC2F2113A494F25921EF
KEGG Ligand C07777
Nikkaji J4.623J
PharmGKB PA164748223
PubChem 6729
PubChem: Thomson Pharma 14982780
SureChEMBL SCHEMBL27855

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