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Compound Detail

CHEMBL1170332

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Cc1cc(SCc2cn(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)O

Basic Information

ChEMBL ID CHEMBL1170332
Phase Preclinical
Structure Type MOL
InChI Key XUXILLAWLPHFBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
4.49
ALogP
6
HBA
1
HBD
77.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F4N3O3S
MW 441.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.90

Activity Summary

EC50 1 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 9.07 9.07 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.85 nM 9.07 Induction of [14C]-oleic acid oxidation in human differentiated skeletal muscle ... 20403648

Literature References

PubMed DOI Target Context # Activities
20403648 10.1016/j.ejmech.2010.03.035 Unchecked 1
20403648 10.1016/j.ejmech.2010.03.035 Peroxisome proliferator-activated receptor alpha 1
20403648 10.1016/j.ejmech.2010.03.035 Peroxisome proliferator-activated receptor delta 1
20403648 10.1016/j.ejmech.2010.03.035 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine