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Compound Detail

CHEMBL230063

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CCC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230063
Phase Preclinical
Structure Type MOL
InChI Key KSCZMOSACZKJJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.67
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3O4S
MW 428.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.89

Activity Summary

EC50 1 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 10.22 10.22 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta EC50 = 0.06 nM 10.22 Agonist activity at human PPARdelta receptor by cell based transactivation assay 17524639

Literature References

PubMed DOI Target Context # Activities
17524639 10.1016/j.bmcl.2007.05.007 Peroxisome proliferator-activated receptor delta 2
17524639 10.1016/j.bmcl.2007.05.007 Peroxisome proliferator-activated receptor gamma 1
17524639 10.1016/j.bmcl.2007.05.007 Peroxisome proliferator-activated receptor alpha 1

Data from ChEMBL 36 via Core Engine