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Compound Detail

CHEMBL146148

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CC(C)(C)c1ccc(CSc2cc(=O)c3ccccc3o2)cc1

Basic Information

ChEMBL ID CHEMBL146148
Phase Preclinical
Structure Type MOL
InChI Key CWYJEJLHQMNZOG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
5.38
ALogP
3
HBA
0
HBD
30.2
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O2S
MW 324.45
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 500.0 nM 6.3 Inhibition of NADH:ubiquinone oxidoreductase from house fly (Musca domestica) fl... 14698192

Literature References

PubMed DOI Target Context # Activities
14698192 10.1016/j.bmcl.2003.10.022 Unchecked 1
14698192 10.1016/j.bmcl.2003.10.022 Tetranychus urticae 1

Data from ChEMBL 36 via Core Engine