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Compound Detail

CHEMBL1170155

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

Basic Information

ChEMBL ID CHEMBL1170155
Phase Preclinical
Structure Type MOL
InChI Key VNFPYQVXPSXQTG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
4.88
ALogP
7
HBA
1
HBD
86.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClF3N3O4S
MW 473.86
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.00

Activity Summary

EC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 12.0 nM 7.92 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