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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL329123
CHEMBL329123
Compound Name ETALOCIB
ChEMBL Synonyms VML 295 | LY-193111 | ETALOCIB | LY-293111
Max Phase 2
Trade Names
Molecular Formula C33H33FO6

Additional synonyms for CHEMBL329123 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1c(OCCCOc2cc(O)c(cc2CC)c3ccc(F)cc3)cccc1Oc4ccccc4C(=O)O
Standard InChI InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-1 ...
Download InChI
Standard InChI Key YFIZRWPXUYFCSN-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL329123

Molecule Features

CHEMBL329123 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Leukotriene B4 receptor 1 antagonist Leukotriene B4 receptor 1 DOI PubMed
Peroxisome proliferator-activated receptor gamma agonist Peroxisome proliferator-activated receptor gamma DOI

Clinical Data

ClinicalTrials.gov ETALOCIB
The Cochrane Collaboration ETALOCIB

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 CHEMBL329123. 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
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 1.000
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.898
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.879
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.698

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 1.000
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.997
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.997
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.992

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
544.6 544.2261 8.52 13 85.22 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.32 - 8.93 5.83 4 40 0.16

Structural Alerts

There are 1 structural alerts for CHEMBL329123. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YFIZRWPXUYFCSN-UHFFFAOYSA-N
Wikipedia Etalocib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL329123



ACToR 161172-51-6
BindingDB 50029450
DrugBank DB12850
eMolecules 3720955
EPA CompTox Dashboard DTXSID70167073
FDA SRS THY6RIW44R
Guide to Pharmacology 2948
IBM Patent System 1DA1D1A7D3BC196032F521E4466E8D18
MolPort MolPort-009-019-411
Nikkaji J701.204G
PubChem 177941
PubChem: Thomson Pharma 14812486
SureChEMBL SCHEMBL1649516
ZINC ZINC000003930629

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