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

CHEMBL79426

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(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79426
Phase Preclinical
Structure Type MOL
InChI Key KWSPYUOBNIMILB-AREMUKBSSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
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

IC50 6 meas. best 6.53
EC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.17 7.17 67.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.92 6.92 121.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.53 6.53 297.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.21 6.21 618.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 5.17 5.17 6745.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 67.0 nM 7.17 Transcriptional activation of reporter assay by human Peroxisome proliferator ac... 15115385
Peroxisome proliferator-activated receptor gamma EC50 = 121.0 nM 6.92 Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cell... 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 297.0 nM 6.53 Displacement of PPARgamma agonist from human PPAR gamma receptor 15115385
Peroxisome proliferator-activated receptor gamma IC50 = 297.17 nM 6.53 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 618.0 nM 6.21 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor alpha IC50 = 618.02 nM 6.21 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 6749.0 nM 5.17 Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator acti... 15115385
Peroxisome proliferator-activated receptor delta IC50 = 6745.28 nM 5.17 Agonist activity at PPARdelta 22564380

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
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine