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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105435
CHEMBL2105435
Compound Name SIMFIBRATE
ChEMBL Synonyms CLY-503 | DICLOFIBRATE | SIMFIBRATE
Max Phase 0
Trade Names
Molecular Formula C23H26Cl2O6

Additional synonyms for CHEMBL2105435 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc2ccc(Cl)cc2
Standard InChI InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26) ...
Download InChI
Standard InChI Key JLRNKCZRCMIVKA-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105435

Molecule Features

CHEMBL2105435 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
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov SIMFIBRATE
The Cochrane Collaboration SIMFIBRATE

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 CHEMBL2105435. 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
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 1.000
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.997
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.972
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.899
CHEMBL3910 11-beta-hydroxysteroid dehydrogenase 1 Mus musculus 0.223
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.219



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.999
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.998
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.998
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.368
CHEMBL3910 11-beta-hydroxysteroid dehydrogenase 1 Mus musculus 0.335

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
469.4 468.1106 5.48 10 71.06 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 6 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.75 6.75 2 31 0.34

Structural Alerts

There are 4 structural alerts for CHEMBL2105435. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AB - Fibrates
C10AB06 - simfibrate

ChemSpider ChemSpider:JLRNKCZRCMIVKA-UHFFFAOYSA-N
PubChem SID: 170466018

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105435



ACToR 14929-11-4
ChEBI 32131
DrugCentral 2444
EPA CompTox Dashboard DTXSID8057647
FDA SRS L2R75RQX26
IBM Patent System 1109297253F5802E2703FBFA16C5E208
Nikkaji J3.444D
PubChem 5217
PubChem: Thomson Pharma 14785069
SureChEMBL SCHEMBL27667
ZINC ZINC000003874963

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