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Compound Detail

CHEMBL391478

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Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391478
Phase Preclinical
Structure Type MOL
InChI Key XXXMKMSHRBZEPM-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

496.9
MW (Da)
7.00
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClF3O4S
MW 496.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 7.7
EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 7.7 7.7 20.0 2
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.89 6.89 127.9 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 6.43 6.43 374.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 5.04 5.04 9120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta IC50 = 20.0 nM 7.7 Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy... 17498950
Peroxisome proliferator-activated receptor delta IC50 = 20.0 nM 7.7 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor alpha IC50 = 128.0 nM 6.89 Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy... 17498950
Peroxisome proliferator-activated receptor alpha IC50 = 127.94 nM 6.89 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta EC50 = 374.0 nM 6.43 Agonist activity at human PPARdelta expressed in HepG2 cells after 16 hrs by luc... 17498950
Peroxisome proliferator-activated receptor gamma IC50 = 9120.0 nM 5.04 Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiaz... 17498950
Peroxisome proliferator-activated receptor gamma IC50 = 9120.11 nM 5.04 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
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
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