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

CHEMBL118939

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
CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118939
Phase Preclinical
Structure Type MOL
InChI Key PFMGKNXOXIEXRB-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
4.30
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3NO4
MW 409.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.73

Activity Summary

EC50 11 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 8.0 7.7875 10.0 4
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.92 6.8675 120.0 4
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.7 5.62 2000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 10.0 nM 8.0 Agonist activity at PPARalpha transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor alpha EC50 = 10.0 nM 8.0 Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivatio... 18662876
Peroxisome proliferator-activated receptor alpha EC50 = 18.0 nM 7.75 Effect on PPARalpha transactivation activity in HEK293 cells 17532641
Peroxisome proliferator-activated receptor alpha EC50 = 40.0 nM 7.4 In vitro effective concentration for agonist activity on human Peroxisome prolif... 12904063
Peroxisome proliferator-activated receptor delta EC50 = 120.0 nM 6.92 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated recept... 12904063
Peroxisome proliferator-activated receptor delta EC50 = 130.0 nM 6.89 Agonist activity at PPARdelta transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor delta EC50 = 130.0 nM 6.89 Agonist activity at PPARdelta transfected in HEK293 cells by GAL4 transactivatio... 18662876
Peroxisome proliferator-activated receptor delta EC50 = 170.0 nM 6.77 Effect on PPARdelta transactivation activity in HEK293 cells 17532641
Peroxisome proliferator-activated receptor gamma EC50 = 2000.0 nM 5.7 Agonist activity at PPARgamma transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor gamma EC50 = 2600.0 nM 5.58 Effect on PPARgamma transactivation activity in HEK293 cells 17532641
Peroxisome proliferator-activated receptor gamma EC50 = 2600.0 nM 5.58 Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivatio... 18662876

Literature References

PubMed DOI Target Context # Activities
20650635 10.1016/j.bmcl.2010.06.131 Gamma-secretase 6
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor alpha 1
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor gamma 1
12904063 10.1021/jm0205144 Peroxisome proliferator-activated receptor delta 1
16275077 10.1016/j.bmcl.2005.10.049 Peroxisome proliferator-activated receptor alpha 1
16275077 10.1016/j.bmcl.2005.10.049 Peroxisome proliferator-activated receptor delta 1
16275077 10.1016/j.bmcl.2005.10.049 Peroxisome proliferator-activated receptor gamma 1
17532641 10.1016/j.bmc.2007.05.023 Peroxisome proliferator-activated receptor alpha 1
17532641 10.1016/j.bmc.2007.05.023 Peroxisome proliferator-activated receptor delta 1
17532641 10.1016/j.bmc.2007.05.023 Peroxisome proliferator-activated receptor gamma 1
18662876 10.1016/j.bmcl.2008.07.046 Peroxisome proliferator-activated receptor alpha 1
18662876 10.1016/j.bmcl.2008.07.046 Peroxisome proliferator-activated receptor delta 1
18662876 10.1016/j.bmcl.2008.07.046 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine