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Compound Detail

CHEMBL120009

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CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120009
Phase Preclinical
Structure Type MOL
InChI Key YSFRXMSOTXOZQZ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
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 -0.83

Activity Summary

EC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.4 7.32 40.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.4 6.1067 400.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.16 5.8 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 alpha EC50 = 40.0 nM 7.4 Transactivation of human Peroxisome proliferator activated receptor alpha expres... 11738577
Peroxisome proliferator-activated receptor alpha EC50 = 70.0 nM 7.16 Agonist activity at PPARalpha transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor gamma EC50 = 400.0 nM 6.4 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated recept... 12904063
Peroxisome proliferator-activated receptor gamma EC50 = 400.0 nM 6.4 Concentration of compound that affords half-maximum transactivation of human Per... 11738577
Peroxisome proliferator-activated receptor delta EC50 = 700.0 nM 6.16 Agonist activity at PPARdelta transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor gamma EC50 = 3000.0 nM 5.52 Agonist activity at PPARgamma transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor delta EC50 = 3600.0 nM 5.44 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated recept... 12904063

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
11738577 10.1016/s0960-894x(01)00672-2 Peroxisome proliferator-activated receptor alpha 1
11738577 10.1016/s0960-894x(01)00672-2 Peroxisome proliferator-activated receptor gamma 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

Data from ChEMBL 36 via Core Engine