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Compound Detail

CHEMBL492554

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O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492554
Phase Preclinical
Structure Type MOL
InChI Key LHMDXKJKKAITQJ-BMRADRMJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
6.45
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24O4
MW 436.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.01

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 4600.0 nM 5.34 Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cel... 19233646

Literature References

PubMed DOI Target Context # Activities
19233646 10.1016/j.bmcl.2009.02.001 Prostaglandin G/H synthase 2 2
19233646 10.1016/j.bmcl.2009.02.001 RAW264.7 1

Data from ChEMBL 36 via Core Engine