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Compound Detail

CHEMBL4483384

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COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483384
Phase Preclinical
Structure Type MOL
InChI Key HUUAUHIARRYJMD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
3.52
ALogP
7
HBA
0
HBD
90.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O6
MW 422.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 5.36 5.36 4350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 4350.0 nM 5.36 Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10... 30996860

Literature References

PubMed DOI Target Context # Activities
30996860 10.1039/C8MD00457A Erythrocyte 2
30996860 10.1039/C8MD00457A Unchecked 1
30996860 10.1039/C8MD00457A Prostaglandin G/H synthase 1 1
30996860 10.1039/C8MD00457A Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine