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Compound Detail

CHEMBL391479

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Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391479
Phase Preclinical
Structure Type MOL
InChI Key KOEHFAAAJFPVKP-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
6.67
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25F3O5S
MW 518.55
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.79

Activity Summary

IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.5 6.5 313.0 3
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.37 6.37 427.6 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 4.48 4.48 33266.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 313.0 nM 6.5 Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy... 17498950
Peroxisome proliferator-activated receptor delta IC50 = 313.33 nM 6.5 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor delta IC50 = 313.0 nM 6.5 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 428.0 nM 6.37 Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy... 17498950
Peroxisome proliferator-activated receptor alpha IC50 = 427.56 nM 6.37 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 428.0 nM 6.37 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 33300.0 nM 4.48 Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiaz... 17498950
Peroxisome proliferator-activated receptor gamma IC50 = 33265.96 nM 4.48 Agonist activity at PPARgamma 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 33300.0 nM 4.48 Agonist activity at PPARgamma 22564380

Literature References

PubMed DOI Target Context # Activities
17498950 10.1016/j.bmcl.2007.04.046 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor alpha 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor delta 2
22564380 10.1016/j.bmc.2012.04.005 Peroxisome proliferator-activated receptor gamma 2
17498950 10.1016/j.bmcl.2007.04.046 Unchecked 1
17498950 10.1016/j.bmcl.2007.04.046 Peroxisome proliferator-activated receptor alpha 1
17498950 10.1016/j.bmcl.2007.04.046 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine