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

CHEMBL238970

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
CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238970
Phase Preclinical
Structure Type MOL
InChI Key JUWZDSPINIDMLW-GOSISDBHSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
6.58
ALogP
4
HBA
1
HBD
68.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28F3NO4
MW 487.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

IC50 6 meas. best 8.52
EC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 8.52 8.52 3.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 8.22 8.22 6.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 7.8 7.8 16.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.96 6.96 111.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.58 5.58 2630.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 5.21 5.21 6090.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 3.0 nM 8.52 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor delta IC50 = 2.999 nM 8.52 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta EC50 = 6.0 nM 8.22 Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 16.0 nM 7.8 Displacement of [3H]2-methyl-2-(4-{3-[porpyl-(5-pyridin-2yl-thiophene-2-sulfonyl... 17129725
Peroxisome proliferator-activated receptor gamma IC50 = 16.0 nM 7.8 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma EC50 = 111.0 nM 6.96 Agonist activity at PPARgamma in CV1 cells by transactivation assay 17129725
Peroxisome proliferator-activated receptor alpha EC50 = 2630.0 nM 5.58 Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivati... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 6090.0 nM 5.21 Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... 17129725
Peroxisome proliferator-activated receptor alpha IC50 = 6095.37 nM 5.21 Agonist activity at PPARalpha 22564380

Literature References

PubMed DOI Target Context # Activities
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor alpha 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor gamma 2
17129725 10.1016/j.bmcl.2006.11.029 Peroxisome proliferator-activated receptor delta 2
17129725 10.1016/j.bmcl.2006.11.029 Mus musculus 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