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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL7002
CHEMBL7002
Compound Name CIGLITAZONE
ChEMBL Synonyms CIGLITAZONE | ADD-3878 | U-63287
Max Phase 0
Trade Names
Molecular Formula C18H23NO3S

Additional synonyms for CHEMBL7002 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
Standard InChI InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8- ...
Download InChI
Standard InChI Key YZFWTZACSRHJQD-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL7002

Molecule Features

CHEMBL7002 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 CIGLITAZONE
The Cochrane Collaboration CIGLITAZONE

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 CHEMBL7002. 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
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 1.000
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.681
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.280

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 1.000
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.994
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.890

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
333.5 333.1399 4.53 5 80.7 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.36 - 4.59 3.56 1 23 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL7002. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YZFWTZACSRHJQD-UHFFFAOYSA-N
PubChem SID: 144205673 SID: 170466553 SID: 26752160 SID: 26752161 SID: 26752162 SID: 26757865
Wikipedia Ciglitazone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL7002



ACToR 74772-77-3
Brenda 17605 83444
ChEBI 64227
DrugBank DB09201
eMolecules 536071
EPA CompTox Dashboard DTXSID0040757
Guide to Pharmacology 2711
LINCS LSM-1911
Mcule MCULE-4419123362
MolPort MolPort-003-845-947
Nikkaji J20.561C
PubChem 2750
PubChem: Drugs of the Future 12012730
PubChem: Thomson Pharma 14899936
SureChEMBL SCHEMBL38185

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