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

CHEMBL3747728

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
Cc1cc(C)c(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(OCc3ccccc3)cc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3747728
Phase Preclinical
Structure Type MOL
InChI Key GKUDUQUGJFQFMU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
6.41
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O5S
MW 516.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.09 7.09 81.5 1
RAW264.7
CHEMBL612557
 IC50 7.09 7.09 81.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 81.5 nM 7.09 Suppression of PGE2 production in LPS-induced mouse RAW264.7 cells after 24 hrs ... 26602278
Unchecked IC50 = 81.5 nM 7.09 Inhibition of PGE2 production in LPS-induced mouse RAW264.7 cells 35931244

Literature References

PubMed DOI Target Context # Activities
26602278 10.1016/j.bmcl.2015.11.024 RAW264.7 2
35931244 10.1016/j.bmcl.2022.128920 Unchecked 1
35931244 10.1016/j.bmcl.2022.128920 RAW264.7 1

Data from ChEMBL 36 via Core Engine