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Compound Detail

CHEMBL3262717

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C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(C)cc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262717
Phase Preclinical
Structure Type MOL
InChI Key KVSAAEUTDHLDDO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.90
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18O4
MW 334.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.40

Activity Summary

IC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 4.93 4.93 11640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 11640.0 nM 4.93 Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10... 24763362

Literature References

PubMed DOI Target Context # Activities
24763362 10.1016/j.ejmech.2014.04.033 Prostaglandin G/H synthase 1 2
24763362 10.1016/j.ejmech.2014.04.033 Prostaglandin G/H synthase 2 2
24763362 10.1016/j.ejmech.2014.04.033 Rattus norvegicus 2
24763362 10.1016/j.ejmech.2014.04.033 Unchecked 1

Data from ChEMBL 36 via Core Engine