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Compound Detail

CHEMBL120744

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

Basic Information

ChEMBL ID CHEMBL120744
Phase Preclinical
Structure Type MOL
InChI Key BXQUHZRMBBJMQI-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
3.68
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3NO5
MW 425.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

EC50 5 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.8 5.8 1600.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.55 5.55 2800.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 1600.0 nM 5.8 In vitro effective concentration for agonist activity on human Peroxisome prolif... 12904063
Peroxisome proliferator-activated receptor alpha EC50 = 1600.0 nM 5.8 Transactivation of human Peroxisome proliferator activated receptor alpha expres... 11738577
Peroxisome proliferator-activated receptor gamma EC50 = 2800.0 nM 5.55 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated recept... 12904063
Peroxisome proliferator-activated receptor gamma EC50 = 2800.0 nM 5.55 Concentration of compound that affords half-maximum transactivation of human Per... 11738577
Peroxisome proliferator-activated receptor delta EC50 = 3000.0 nM 5.52 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated recept... 12904063

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine