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Compound Detail

CHEMBL232396

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Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL232396
Phase Preclinical
Structure Type MOL
InChI Key RWRTYMGJKGDYLQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
6.84
ALogP
4
HBA
1
HBD
55.8
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 C27H25F3O4S
MW 502.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 IC50 6.51 6.51 311.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 IC50 6.23 6.23 586.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 IC50 4.67 4.67 21577.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha IC50 = 311.0 nM 6.51 Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy... 17498950
Peroxisome proliferator-activated receptor alpha IC50 = 311.17 nM 6.51 Agonist activity at PPARalpha 22564380
Peroxisome proliferator-activated receptor delta IC50 = 586.0 nM 6.23 Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy... 17498950
Peroxisome proliferator-activated receptor delta IC50 = 586.14 nM 6.23 Agonist activity at PPARdelta 22564380
Peroxisome proliferator-activated receptor gamma IC50 = 21600.0 nM 4.67 Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiaz... 17498950
Peroxisome proliferator-activated receptor gamma IC50 = 21577.44 nM 4.67 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