Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL82602

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82602
Phase Preclinical
Structure Type MOL
InChI Key KWSPYUOBNIMILB-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.80
ALogP
6
HBA
1
HBD
81.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25NO5S
MW 463.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

EC50 4 meas. best 8.4
IC50 3 meas. best 7.62
Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.52 8.52 3.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 8.4 8.31 4.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 8.4 8.4 4.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.05 7.885 9.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.62 7.62 24.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 7.35 7.35 45.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.29 5.29 5137.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 3.0 nM 8.52 Binding affinity for human peroxisome proliferator activated receptor gamma 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 4.0 nM 8.4 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha Ki = 4.0 nM 8.4 Binding affinity for human peroxisome proliferator activated receptor alpha 15293980
Peroxisome proliferator-activated receptor gamma EC50 = 6.0 nM 8.22 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor alpha EC50 = 9.0 nM 8.05 Effective concentration against human peroxisome proliferator activated receptor... 15293980
Peroxisome proliferator-activated receptor alpha EC50 = 19.0 nM 7.72 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 24.0 nM 7.62 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 45.0 nM 7.35 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 5137.0 nM 5.29 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385

Literature References

PubMed DOI Target Context # Activities
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor alpha 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor gamma 2
15115385 10.1021/jm0342616 Peroxisome proliferator-activated receptor delta 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor alpha 2
15293980 10.1021/jm030631e Peroxisome proliferator-activated receptor gamma 2

Data from ChEMBL 36 via Core Engine