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Compound Detail

CHEMBL202118

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CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202118
Phase Preclinical
Structure Type MOL
InChI Key SSDRFTJAKXCHTF-ZDUSSCGKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.44
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.61
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 C21H21F4NO4
MW 427.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.79

Activity Summary

EC50 8 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 7.3733 10.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.64 7.52 23.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL2458
 EC50 6.89 6.89 130.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL2128
 EC50 6.0 6.0 1000.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.31 5.31 4900.0 1

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 = 12.0 nM 7.92 Transactivation of Gal4-fused human PPARalpha expressed in HEK293 cells after 16... 21128600
Peroxisome proliferator-activated receptor delta EC50 = 23.0 nM 7.64 Transactivation of Gal4-fused human PPARdelta expressed in HEK293 cells after 16... 21128600
Peroxisome proliferator-activated receptor delta EC50 = 40.0 nM 7.4 Agonist activity at PPARdelta transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor delta EC50 = 130.0 nM 6.89 Agonist activity at mouse PPARdelta transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor alpha EC50 = 630.0 nM 6.2 Agonist activity at human PPARalpha containing wild-type I272F domain transfecte... 16275077
Peroxisome proliferator-activated receptor alpha EC50 = 1000.0 nM 6.0 Agonist activity at mouse PPARalpha transfected in HEK293 cells 16275077
Peroxisome proliferator-activated receptor gamma EC50 = 4900.0 nM 5.31 Agonist activity at PPARgamma transfected in HEK293 cells 16275077

Literature References

PubMed DOI Target Context # Activities
16275077 10.1016/j.bmcl.2005.10.049 Peroxisome proliferator-activated receptor alpha 3
16275077 10.1016/j.bmcl.2005.10.049 Peroxisome proliferator-activated receptor delta 2
16275077 10.1016/j.bmcl.2005.10.049 Peroxisome proliferator-activated receptor gamma 1
21128600 10.1021/jm101233f Peroxisome proliferator-activated receptor alpha 1
21128600 10.1021/jm101233f Peroxisome proliferator-activated receptor delta 1
21128600 10.1021/jm101233f Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine