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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL153983
CHEMBL153983
Compound Name RONIFIBRATE
ChEMBL Synonyms RONIFIBRATE
Max Phase 0
Trade Names
Molecular Formula C19H20ClNO5

Additional synonyms for CHEMBL153983 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c2cccnc2
Standard InChI InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25 ...
Download InChI
Standard InChI Key AYJVGKWCGIYEAK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL153983

Molecule Features

CHEMBL153983 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 RONIFIBRATE
The Cochrane Collaboration RONIFIBRATE

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 CHEMBL153983. 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 0.761
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.542
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.350

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.381
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.274
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
377.8 377.103 3.68 8 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
- 3.13 4.2 4.2 2 26 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL153983. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AB - Fibrates
C10AB07 - ronifibrate

ChemSpider ChemSpider:AYJVGKWCGIYEAK-UHFFFAOYSA-N
Wikipedia Ronifibrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL153983



ACToR 42597-57-9
ChEBI 135588
DrugCentral 2401
EPA CompTox Dashboard DTXSID80195362
FDA SRS W86I18X716
IBM Patent System F79BE6479C5E3545AA617A8F97FF4E5C
Nikkaji J34.705A
PubChem 68671
PubChem: Thomson Pharma 14804450
SureChEMBL SCHEMBL48852
ZINC ZINC000001846400

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