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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1897738
CHEMBL1897738
Compound Name CLINOFIBRATE
ChEMBL Synonyms CLINOFIBRATE
Max Phase 0
Trade Names
Molecular Formula C28H36O6

Additional synonyms for CHEMBL1897738 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(Oc1ccc(cc1)C2(CCCCC2)c3ccc(OC(C)(CC)C(=O)O)cc3)C(=O)O
Standard InChI InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22 ...
Download InChI
Standard InChI Key BMOVQUBVGICXQN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1897738

Molecule Features

CHEMBL1897738 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CLINOFIBRATE
The Cochrane Collaboration CLINOFIBRATE

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 CHEMBL1897738. 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
CHEMBL3910 11-beta-hydroxysteroid dehydrogenase 1 Mus musculus 1.000
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.980
CHEMBL4550 5-lipoxygenase activating protein Homo sapiens 0.912
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 0.805
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.756
CHEMBL268 Cathepsin K Homo sapiens 0.534
CHEMBL2954 Cathepsin S Homo sapiens 0.444
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.289
CHEMBL233 Mu opioid receptor Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3910 11-beta-hydroxysteroid dehydrogenase 1 Mus musculus 1.000
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.977
CHEMBL4550 5-lipoxygenase activating protein Homo sapiens 0.854
CHEMBL268 Cathepsin K Homo sapiens 0.733
CHEMBL2954 Cathepsin S Homo sapiens 0.684
CHEMBL233 Mu opioid receptor Homo sapiens 0.669
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 0.642
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.633
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.573
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.412
CHEMBL3401 Pregnane X receptor Homo sapiens 0.336
CHEMBL3837 Cathepsin L Homo sapiens 0.288

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
468.6 468.2512 6.2 10 93.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3 - 6.33 1.58 2 34 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL1897738. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BMOVQUBVGICXQN-UHFFFAOYSA-N
PubChem SID: 170465771 SID: 174007296 SID: 50112707

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1897738



ACToR 30299-08-2
ChEBI 31412
ChemicalBook CB9333525
DrugBank DB09006
DrugCentral 680
eMolecules 1986211
EPA CompTox Dashboard DTXSID6046638
IBM Patent System 151B6D3F99A6913A890A781B5751893A
LINCS LSM-45783
MolPort MolPort-023-220-451
Nikkaji J3.174G
PubChem 2787
PubChem: Drugs of the Future 12013354
PubChem: Thomson Pharma 15454551
Selleck clinofibrate
SureChEMBL SCHEMBL31290

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