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

CHEMBL604690

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
C[S+]([O-])c1ccc(C2=C(c3ccc(O)cc3)C(=O)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604690
Phase Preclinical
Structure Type MOL
InChI Key TUCDXZMQSQQAGQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
1.70
ALogP
4
HBA
2
HBD
89.5
PSA (Ų)
0.66
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 C17H13NO4S
MW 327.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.32

Activity Summary

IC50 2 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.01 4.01 98120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 98120.0 nM 4.01 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