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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL946
CHEMBL946
Compound Name AZATADINE
ChEMBL Synonyms LERGOCIL | Azatadine | AZATADINE MALEATE | OPTIMINE | Optimine | Trinalin | SCH 10649
Max Phase 4 (Approved)
Trade Names LERGOCIL | OPTIMINE
Molecular Formula C20H22N2

Additional synonyms for CHEMBL946 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1
Standard InChI InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(1 ...
Download InChI
Standard InChI Key SEBMTIQKRHYNIT-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


CHEMBL946

Molecule Features

CHEMBL946 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:Discontinued

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
HypersensitivityD006967EFO:0003785allergy4ATC

Clinical Data

ClinicalTrials.gov AZATADINE
The Cochrane Collaboration AZATADINE

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 CHEMBL946. 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
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.999
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.999
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.956
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.932
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.900
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.881
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.829
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.549
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.255
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL250 Platelet activating factor receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.978
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.977
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.922
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.882
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.693
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.518
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.507
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.480
CHEMBL299 Protein kinase C alpha Homo sapiens 0.418

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
290.4 290.1783 3.71 0 16.13 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.74 2.69 1.25 2 22 0.74

Structural Alerts

There are no structural alerts for CHEMBL946

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AX - Other antihistamines for systemic use
R06AX09 - azatadine

ChemSpider ChemSpider:SEBMTIQKRHYNIT-UHFFFAOYSA-N
PubChem SID: 144206535 SID: 170464865
Wikipedia Azatadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL946



ACToR 3964-81-6
BindingDB 22868
ChEBI 2946
DrugBank DB00719
DrugCentral 268
EPA CompTox Dashboard DTXSID6022636
FDA SRS 94Z39NID6C
Guide to Pharmacology 7119
Human Metabolome Database HMDB0014857
IBM Patent System 69F08B1A75AA03C4C1B4FDB1C8D02C93
KEGG Ligand C07774
Mcule MCULE-6797850777
MolPort MolPort-006-167-615
Nikkaji J8.281C
PharmGKB PA164747157
PubChem 19861
PubChem: Thomson Pharma 14849144
SureChEMBL SCHEMBL3721
ZINC ZINC000000968337

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