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Compound Detail

CHEMBL593502

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CC(=O)Oc1ccc(C2=C(c3ccc([S+](C)[O-])cc3)C(=O)OC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593502
Phase Preclinical
Structure Type MOL
InChI Key PUEGFNIWWVRUBJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.34
ALogP
6
HBA
0
HBD
92.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14O6S
MW 370.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.44

Activity Summary

IC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.16 4.16 68750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 68750.0 nM 4.16 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