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Compound Detail

CHEMBL192518

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O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192518
Phase Preclinical
Structure Type MOL
InChI Key GVSHHAFALNJOOR-AWEZNQCLSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
3.78
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F3O3
MW 310.27
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.45

Activity Summary

EC50 7 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 9.57 9.57 0.3 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.3 6.3 500.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 6.05 6.05 891.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 0.27 nM 9.57 Effective concentration against murine PPARalpha in transactivation assay 16107150
Peroxisome proliferator-activated receptor alpha EC50 = 500.0 nM 6.3 Effective concentration against human PPARalpha expressed in HepG2 cells 16107150
Peroxisome proliferator-activated receptor alpha EC50 = 500.0 nM 6.3 Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed ... 22341573
Peroxisome proliferator-activated receptor alpha EC50 = 501.19 nM 6.3 Agonist activity at GAL4-fused PPARalpha (unknown origin) expressed in human Hep... 23502212
Peroxisome proliferator-activated receptor gamma EC50 = 900.0 nM 6.05 Effective concentration against human PPARgamma expressed in HepG2 cells 16107150
Peroxisome proliferator-activated receptor gamma EC50 = 900.0 nM 6.05 Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed ... 22341573
Peroxisome proliferator-activated receptor gamma EC50 = 891.25 nM 6.05 Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human Hep... 23502212

Literature References

PubMed DOI Target Context # Activities
16107150 10.1021/jm0502844 Peroxisome proliferator-activated receptor alpha 4
16107150 10.1021/jm0502844 Peroxisome proliferator-activated receptor gamma 2
22341573 10.1016/j.bmc.2012.01.025 Peroxisome proliferator-activated receptor alpha 2
22341573 10.1016/j.bmc.2012.01.025 Peroxisome proliferator-activated receptor gamma 2
23502212 10.1016/j.ejmech.2013.02.015 Peroxisome proliferator-activated receptor gamma 1
23502212 10.1016/j.ejmech.2013.02.015 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine