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

CHEMBL1775111

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
CN(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775111
Phase Preclinical
Structure Type MOL
InChI Key NJRWCOYNVWNLFS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.35
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N2O4S
MW 390.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 92000.0 nM 4.04 Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduct... 21542630

Literature References

PubMed DOI Target Context # Activities
21542630 10.1021/jm200063s Prostaglandin G/H synthase 2 2
21542630 10.1021/jm200063s Leukotriene A-4 hydrolase 2
21542630 10.1021/jm200063s Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine