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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105762
CHEMBL2105762
Compound Name OMARIGLIPTIN
ChEMBL Synonyms OMARIGLIPTIN | MK-3102
Max Phase 3
Trade Names
Molecular Formula C17H20F2N4O3S

Additional synonyms for CHEMBL2105762 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)cc ...
Download SMILES
Standard InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-2 ...
Download InChI
Standard InChI Key MKMPWKUAHLTIBJ-ISTRZQFTSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105762

Molecule Features

CHEMBL2105762 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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
Dipeptidyl peptidase IV inhibitor Dipeptidyl peptidase IV PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetes MellitusD003920EFO:0000400diabetes mellitus3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials

Clinical Data

ClinicalTrials.gov OMARIGLIPTIN
The Cochrane Collaboration OMARIGLIPTIN

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 CHEMBL2105762. 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
CHEMBL284 Dipeptidyl peptidase IV Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL284 Dipeptidyl peptidase IV Homo sapiens 1.000
CHEMBL4683 Fibroblast activation protein alpha Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
398.4 398.1224 1.14 3 90.45 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.11 -1.06 -2.43 2 27 0.83

Structural Alerts

There are no structural alerts for CHEMBL2105762

Compound Cross References

ChemSpider ChemSpider:MKMPWKUAHLTIBJ-ISTRZQFTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105762



BindingDB 50003020
ChEBI 134735
ChemicalBook CB12516047
DrugBank DB11992
DrugCentral 5054
EPA CompTox Dashboard DTXSID70153678
FDA SRS CVP59Q4JE1
Guide to Pharmacology 8402
IBM Patent System 00C51DA683742A0DAE0B69586116514B
MolPort MolPort-039-136-525
Nikkaji J3.293.796I
PubChem 46209133
PubChem: Thomson Pharma 96063383
SureChEMBL SCHEMBL827590
ZINC ZINC000084758480

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