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

CHEMBL429267

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
COc1ccc2c(c1)c(CC(=O)NOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429267
Phase Preclinical
Structure Type MOL
InChI Key UDMLYEZNRAVMGZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.44
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN2O5
MW 414.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 3600.0 nM 5.44 Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thr... 17994684

Literature References

PubMed DOI Target Context # Activities
17994684 10.1021/jm0611861 Prostaglandin G/H synthase 1 4
17994684 10.1021/jm0611861 Prostaglandin G/H synthase 2 2

Data from ChEMBL 36 via Core Engine