Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL150363

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C(=O)O)c1cc(/C=C/S(C)(=O)=O)cc(C(=O)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150363
Phase Preclinical
Structure Type MOL
InChI Key CXQJRDQDYLVXEL-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.12
ALogP
4
HBA
1
HBD
88.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O5S
MW 358.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.24

Activity Summary

IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 9700.0 nM 5.01 In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated fro... 11844666

Literature References

PubMed DOI Target Context # Activities
11844666 10.1016/s0960-894x(01)00800-9 Prostaglandin G/H synthase 2 1
11844666 10.1016/s0960-894x(01)00800-9 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine