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Compound Detail

CHEMBL594009

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CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594009
Phase Preclinical
Structure Type MOL
InChI Key LJZJWBAPABMSII-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.08
ALogP
5
HBA
0
HBD
77.5
PSA (Ų)
0.64
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 C17H12O5S
MW 328.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.81 4.81 15420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 15420.0 nM 4.81 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 20004572

Literature References

PubMed DOI Target Context # Activities
20004572 10.1016/j.bmcl.2009.11.067 RAW264.7 2

Data from ChEMBL 36 via Core Engine