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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL236593
CHEMBL236593
Compound Name TELCAGEPANT
ChEMBL Synonyms TELCAGEPANT POTASSIUM | MK-0974 | TELCAGEPANT
Max Phase 3
Trade Names
Molecular Formula C26H27F5N6O3

Additional synonyms for CHEMBL236593 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nc2ncccc2n1C3CCN(CC3)C(=O)N[C@@H]4CC[C@H](CN(CC(F)(F)F)C4 ...
Download SMILES
Standard InChI InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23( ...
Download InChI
Standard InChI Key CGDZXLJGHVKVIE-DNVCBOLYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL236593

Molecule Features

CHEMBL236593 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Calcitonin gene-related peptide type 1 receptor antagonist Calcitonin gene-related peptide type 1 receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Migraine DisordersD008881EFO:0003821migraine disorder3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov TELCAGEPANT
The Cochrane Collaboration TELCAGEPANT

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 CHEMBL236593. 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
CHEMBL3798 Calcitonin gene-related peptide type 1 receptor Homo sapiens 1.000
CHEMBL5293 Calcitonin gene-related peptide 1 Homo sapiens 1.000
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 0.414

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3798 Calcitonin gene-related peptide type 1 receptor Homo sapiens 1.000
CHEMBL5293 Calcitonin gene-related peptide 1 Homo sapiens 1.000
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 0.933

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
566.5 566.2065 4.1 4 103.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 9 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.22 16.36 1.73 -.77 3 40 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL236593. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CGDZXLJGHVKVIE-DNVCBOLYSA-N
Wikipedia Telcagepant

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL236593



ACToR 781649-09-0
BindingDB 50224431
DrugBank DB12228
FDA SRS D42O649ALL
Guide to Pharmacology 703
IBM Patent System 022A5EAC5B61116E3AB08CA08310880A
LINCS LSM-45822
MolPort MolPort-028-720-371
Nikkaji J2.560.390G
PDBe N7R
PubChem 11319053
PubChem: Drugs of the Future 50086919
PubChem: Thomson Pharma 16408359
SureChEMBL SCHEMBL1198535
ZINC ZINC000028827350

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