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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL519504
CHEMBL519504
Compound Name ALEGLITAZAR
ChEMBL Synonyms Ro-0728804 | ALEGLITAZAR | R-1439 | RO0728804
Max Phase 3
Trade Names
Molecular Formula C24H23NO5S

Additional synonyms for CHEMBL519504 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(=O)O
Standard InChI InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10- ...
Download InChI
Standard InChI Key DAYKLWSKQJBGCS-NRFANRHFSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL519504

Molecule Features

CHEMBL519504 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
Peroxisome proliferator-activated receptor alpha agonist Peroxisome proliferator-activated receptor alpha PubMed
Peroxisome proliferator-activated receptor gamma agonist Peroxisome proliferator-activated receptor gamma PubMed

Indications

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

Clinical Data

ClinicalTrials.gov ALEGLITAZAR
The Cochrane Collaboration ALEGLITAZAR

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 CHEMBL519504. 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
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 1.000
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 1.000
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 1.000
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.351



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 1.000
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 1.000
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 1.000
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.371

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
437.5 437.1297 5.13 9 81.79 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.54 1.35 3.28 -.22 4 31 0.39

Structural Alerts

There are no structural alerts for CHEMBL519504

Compound Cross References

ChemSpider ChemSpider:DAYKLWSKQJBGCS-NRFANRHFSA-N
Wikipedia Aleglitazar

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL519504



ACToR 475479-34-6
BindingDB 50277897
DrugBank DB08915
EPA CompTox Dashboard DTXSID70197193
FDA SRS 41T4OAG59U
Guide to Pharmacology 7405
IBM Patent System 7D54BE95E9B3B95C3A48E4DBD284807D
MolPort MolPort-035-683-372
PDBe RO7
PubChem 10274777
PubChem: Drugs of the Future 136349978
PubChem: Thomson Pharma 15279780
SureChEMBL SCHEMBL482284
ZINC ZINC000049573657

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