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Compound Detail

CHEMBL2403537

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COc1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403537
Phase Preclinical
Structure Type MOL
InChI Key JQFWHPUQAZLZEE-JWGURIENSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.61
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20O5S
MW 432.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 8200.0 nM 5.09 Inhibition of ovine COX-1 assessed as using arachidonic acid as substrate preinc... 23735281

Literature References

PubMed DOI Target Context # Activities
23735281 10.1016/j.ejmech.2013.04.062 PC-3 3
23735281 10.1016/j.ejmech.2013.04.062 Prostaglandin G/H synthase 1 2
23735281 10.1016/j.ejmech.2013.04.062 Prostaglandin G/H synthase 2 1
23735281 10.1016/j.ejmech.2013.04.062 DU-145 1

Data from ChEMBL 36 via Core Engine