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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL358150
CHEMBL358150
Compound Name ETOFIBRATE
ChEMBL Synonyms ETOFIBRATE
Max Phase 0
Trade Names
Molecular Formula C18H18ClNO5

Additional synonyms for CHEMBL358150 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c2cccnc2
Standard InChI InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24 ...
Download InChI
Standard InChI Key XXRVYAFBUDSLJX-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL358150

Molecule Features

CHEMBL358150 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 ETOFIBRATE
The Cochrane Collaboration ETOFIBRATE

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 CHEMBL358150. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.855
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.722
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.486
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.335

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5158 Sodium channel protein type X alpha subunit Mus musculus 0.418
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.285
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.275
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.264
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.244
CHEMBL240 HERG Homo sapiens 0.235

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
363.8 363.0874 3.29 7 74.72 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.04 3.8 3.8 2 25 0.55

Structural Alerts

There are 4 structural alerts for CHEMBL358150. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AB - Fibrates
C10AB09 - etofibrate

ChemSpider ChemSpider:XXRVYAFBUDSLJX-UHFFFAOYSA-N
Wikipedia Etofibrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL358150



ACToR 31637-97-5
ChEBI 135535
DrugBank DB08983
DrugCentral 1106
eMolecules 10227956
EPA CompTox Dashboard DTXSID80185521
FDA SRS 23TF67G79M
IBM Patent System F87634A30854026AB769820EB9A3712D
MolPort MolPort-006-126-321
Nikkaji J19.853F
PubChem 65777
PubChem: Thomson Pharma 15350011
SureChEMBL SCHEMBL3122
ZINC ZINC000002019929

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