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Compound Detail

CHEMBL3262720

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Cc1cc(OCc2ccc(I)cc2)c2c(c1)C(=O)c1cccc(OCc3ccc(I)cc3)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262720
Phase Preclinical
Structure Type MOL
InChI Key MJUWTLQYFCGJGC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

686.3
MW (Da)
7.14
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H20I2O4
MW 686.28
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.05

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 4.77 4.77 16810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 16810.0 nM 4.77 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