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Compound Detail

CHEMBL561888

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CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3F)nc2-c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561888
Phase Preclinical
Structure Type MOL
InChI Key BVHXUYBNEWQDBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.22
ALogP
4
HBA
0
HBD
59.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F3N2O2S
MW 454.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.94 6.94 114.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 114.0 nM 6.94 Inhibition of human COX2 expressed in african green monkey COS cells assessed as... 19523822

Literature References

PubMed DOI Target Context # Activities
19523822 10.1016/j.bmcl.2009.02.089 Prostaglandin G/H synthase 2 1
19523822 10.1016/j.bmcl.2009.02.089 Unchecked 1
19523822 10.1016/j.bmcl.2009.02.089 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine