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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL305660
CHEMBL305660
Compound Name EBASTINE
ChEMBL Synonyms EBASTINE | RP 64305 | LAS W-090 | KESTINE
Max Phase 3
Trade Names
Molecular Formula C32H39NO2

Additional synonyms for CHEMBL305660 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-1 ...
Download InChI
Standard InChI Key MJJALKDDGIKVBE-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL305660

Molecule Features

CHEMBL305660 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypersensitivityD006967EFO:0003785allergy3ATC

Clinical Data

ClinicalTrials.gov EBASTINE
The Cochrane Collaboration EBASTINE

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 CHEMBL305660. 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
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.999
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.999
CHEMBL231 Histamine H1 receptor Homo sapiens 0.998
CHEMBL3465 Sigma opioid receptor Mus musculus 0.996
CHEMBL338 Dopamine transporter Rattus norvegicus 0.990
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.988
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.980
CHEMBL1075228 Melanin-concentrating hormone receptor 1 Rattus norvegicus 0.976
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.973
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.864
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.818
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.812
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.805
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.768
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.749
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.736
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.601
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.326
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.315
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.256



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.999
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.999
CHEMBL3427 Dopamine D2 receptor Mus musculus 0.999
CHEMBL3465 Sigma opioid receptor Mus musculus 0.997
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.996
CHEMBL313 Serotonin transporter Rattus norvegicus 0.992
CHEMBL1075228 Melanin-concentrating hormone receptor 1 Rattus norvegicus 0.989
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.986
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.891
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.850
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.824
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.566
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.548
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.515
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.456

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
469.7 469.2981 7.22 9 29.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.19 6.81 5.95 3 35 0.31

Structural Alerts

There are 1 structural alerts for CHEMBL305660. 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
R06AX22 - ebastine

ChemSpider ChemSpider:MJJALKDDGIKVBE-UHFFFAOYSA-N
PubChem SID: 144205778 SID: 170465995 SID: 26758025 SID: 90340626
Wikipedia Ebastine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL305660



ACToR 90729-43-4
BindingDB 22873
Brenda 220066
ChEBI 31528
ChemicalBook CB8271800
DrugBank DB11742
DrugCentral 977
eMolecules 901816
EPA CompTox Dashboard DTXSID6046472
FDA SRS TQD7Q784P1
Human Metabolome Database HMDB0060159
IBM Patent System 9F245E335A41284739884A6459F598A8
Mcule MCULE-8485865325
MolPort MolPort-001-795-067
Nikkaji J22.761G
PubChem 3191
PubChem: Drugs of the Future 12014096
PubChem: Thomson Pharma 14834265
Recon ebastine
SureChEMBL SCHEMBL18467
ZINC ZINC000003781952

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