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Compound Detail

CHEMBL150165

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Cc1c(S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)oc2ccccc2c1=O

Basic Information

ChEMBL ID CHEMBL150165
Phase Preclinical
Structure Type MOL
InChI Key JTYJGCVQUMTCNM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
4.37
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O4S
MW 370.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 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