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Compound Detail

CHEMBL248906

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CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248906
Phase Preclinical
Structure Type MOL
InChI Key VGSJXSLGVQINOL-MHZLTWQESA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
6.64
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36F2N2O4
MW 490.59
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.99

Activity Summary

IC50 6 meas. best 6.5
EC50 5 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 7.35 7.25 45.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.61 6.5267 243.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 6.5 6.2967 316.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.46 6.2867 348.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 45.0 nM 7.35 Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay 18291645
Peroxisome proliferator-activated receptor alpha EC50 = 71.0 nM 7.15 Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transac... 17292606
Peroxisome proliferator-activated receptor gamma EC50 = 243.0 nM 6.61 Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay 18291645
Peroxisome proliferator-activated receptor gamma EC50 = 249.0 nM 6.6 Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transac... 17292606
Peroxisome proliferator-activated receptor gamma IC50 = 316.0 nM 6.5 Inhibition of human Peroxisome proliferator activated receptor gamma 15771468
Peroxisome proliferator-activated receptor alpha IC50 = 348.0 nM 6.46 Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescen... 17292606
Peroxisome proliferator-activated receptor gamma EC50 = 425.0 nM 6.37 Effective concentration against human Peroxisome proliferator activated receptor... 15771468
Peroxisome proliferator-activated receptor alpha IC50 = 538.0 nM 6.27 Inhibition of human Peroxisome proliferator activated receptor alpha 15771468
Peroxisome proliferator-activated receptor gamma IC50 = 600.0 nM 6.22 Inhibition of PPARgamma 18291645
Peroxisome proliferator-activated receptor gamma IC50 = 670.0 nM 6.17 Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescen... 17292606
Peroxisome proliferator-activated receptor alpha IC50 = 740.0 nM 6.13 Inhibition of PPARalpha 18291645

Literature References

PubMed DOI Target Context # Activities
15771468 10.1021/jm0496436 Mus musculus 4
17292606 10.1016/j.bmcl.2007.01.060 Peroxisome proliferator-activated receptor gamma 4
17292606 10.1016/j.bmcl.2007.01.060 Peroxisome proliferator-activated receptor alpha 3
18291645 10.1016/j.bmcl.2008.01.126 Peroxisome proliferator-activated receptor alpha 3
18291645 10.1016/j.bmcl.2008.01.126 Peroxisome proliferator-activated receptor gamma 3
15771468 10.1021/jm0496436 Peroxisome proliferator-activated receptor alpha 2
15771468 10.1021/jm0496436 PPAR alpha/gamma 2
15771468 10.1021/jm0496436 Peroxisome proliferator-activated receptor gamma 2
15771468 10.1021/jm0496436 3T3-L1 1

Data from ChEMBL 36 via Core Engine