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

CHEMBL1939667

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
CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939667
Phase Preclinical
Structure Type MOL
InChI Key LOPFCXCNTJKYEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.21
ALogP
5
HBA
1
HBD
76.4
PSA (Ų)
0.61
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 C21H21NO4S2
MW 415.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 13.0 nM 7.89 Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... 21992176

Literature References

PubMed DOI Target Context # Activities
21992176 10.1021/jm200715n Prostaglandin G/H synthase 2 5
21992176 10.1021/jm200715n Prostaglandin G/H synthase 1 2
21992176 10.1021/jm200715n Unchecked 1

Data from ChEMBL 36 via Core Engine