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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1510
CHEMBL1510
Compound Name ELETRIPTAN
ChEMBL Synonyms UK-116044-04 | UK-116,044-04 [AS HYDROBROMIDE) | ELETRIPTAN HYDROBROMIDE | UK-116,044 | RELPAX | UK-116,044-04 | ELETRIPTAN
Max Phase 4 (Approved)
Trade Names RELPAX
Molecular Formula C22H26N2O2S

Additional synonyms for CHEMBL1510 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23
Standard InChI InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9- ...
Download InChI
Standard InChI Key PWVXXGRKLHYWKM-LJQANCHMSA-N

Sources

  • British National Formulary
  • 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


CHEMBL1510

Molecule Features

CHEMBL1510 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:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 1b (5-HT1b) receptor agonist Serotonin 1b (5-HT1b) receptor FDA
Serotonin 1d (5-HT1d) receptor agonist Serotonin 1d (5-HT1d) receptor FDA
Serotonin 1f (5-HT1f) receptor agonist Serotonin 1f (5-HT1f) receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Migraine with AuraD020325EFO:0005295migraine with aura3ClinicalTrials
Migraine without AuraD020326EFO:0005296migraine without aura3ClinicalTrials
Migraine DisordersD008881EFO:0003821migraine disorder4ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov ELETRIPTAN
The Cochrane Collaboration ELETRIPTAN

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 CHEMBL1510. 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
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL1805 Serotonin 1f (5-HT1f) receptor Homo sapiens 0.994
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.993
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.989
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.273



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL1805 Serotonin 1f (5-HT1f) receptor Homo sapiens 0.999
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.995
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.981
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.827
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.627
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.597

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
382.5 382.1715 3.82 6 53.17 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.35 2.98 .23 3 27 0.71

Structural Alerts

There are no structural alerts for CHEMBL1510

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02C - ANTIMIGRAINE PREPARATIONS
N02CC - Selective serotonin (5HT1) agonists
N02CC06 - eletriptan

ChemSpider ChemSpider:PWVXXGRKLHYWKM-LJQANCHMSA-N
DailyMed eletriptan hydrobromide
PubChem SID: 144206290 SID: 170465317 SID: 50125841
Wikipedia Eletriptan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1510



ACToR 143322-58-1
BindingDB 50103594
ChEBI 50922
ChemicalBook CB1404591
DrugBank DB00216
DrugCentral 995
eMolecules 30512783
EPA CompTox Dashboard DTXSID9046861
FDA SRS 22QOO9B8KI
Guide to Pharmacology 40
Human Metabolome Database HMDB0014361
IBM Patent System 4FC63C822F5FBF51F7AD3E56C8B7C89C
MolPort MolPort-005-940-717
Nikkaji J979.643F
PharmGKB PA134687947
PubChem 77993
PubChem: Drugs of the Future 12014973
PubChem: Thomson Pharma 14829466 14927226
SureChEMBL SCHEMBL26719
ZINC ZINC000003823475

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