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Compound Detail

CHEMBL1170156

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

Basic Information

ChEMBL ID CHEMBL1170156
Phase Preclinical
Structure Type MOL
InChI Key JLGQNFYTAOUFSP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.37
ALogP
7
HBA
1
HBD
86.5
PSA (Ų)
0.40
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 C19H15F4N3O4S
MW 457.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.99

Activity Summary

EC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1.4 nM 8.85 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

Data from ChEMBL 36 via Core Engine