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Compound Detail

CHEMBL391084

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Cc1cc2c(CC(=O)O)csc2cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391084
Phase Preclinical
Structure Type MOL
InChI Key HEJBWSQANOAUTK-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
6.87
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F3NO3S2
MW 477.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.62 6.62 237.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.17 6.17 682.3 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.2 5.2 6260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 237.0 nM 6.62 Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy... 17512197
Peroxisome proliferator-activated receptor delta IC50 = 237.14 nM 6.62 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 683.0 nM 6.17 Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy... 17512197
Peroxisome proliferator-activated receptor alpha IC50 = 682.34 nM 6.17 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 6260.0 nM 5.2 Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiaz... 17512197
Peroxisome proliferator-activated receptor gamma IC50 = 6266.14 nM 5.2 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
17512197 10.1016/j.bmcl.2007.04.047 Peroxisome proliferator-activated receptor delta 2
17512197 10.1016/j.bmcl.2007.04.047 Peroxisome proliferator-activated receptor alpha 1
17512197 10.1016/j.bmcl.2007.04.047 Unchecked 1
17512197 10.1016/j.bmcl.2007.04.047 Peroxisome proliferator-activated receptor gamma 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 1
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine