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Compound Detail

CHEMBL3338322

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CC(=O)N/C=C\c1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(NC(C)=O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338322
Phase Preclinical
Structure Type MOL
InChI Key RCEWLGWTZHROAQ-FPLPWBNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.18
ALogP
6
HBA
4
HBD
117.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O6
MW 384.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.34

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 6500.0 nM 5.19 Inhibition of human recombinant COX2 pre-incubated for 15 mins before arachidoni... 25442305

Literature References

PubMed DOI Target Context # Activities
25442305 10.1016/j.bmcl.2014.09.083 Unchecked 3
25442305 10.1016/j.bmcl.2014.09.083 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine