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Compound Detail

CHEMBL554903

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CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccn3)nc2-c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554903
Phase Preclinical
Structure Type MOL
InChI Key BUUDNGAFTAUGOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.34
ALogP
5
HBA
0
HBD
72.8
PSA (Ų)
0.48
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 C23H18FN3O2S
MW 419.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.2 5.2 6323.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 6323.0 nM 5.2 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 Prostaglandin G/H synthase 1 1
19523822 10.1016/j.bmcl.2009.02.089 Unchecked 1

Data from ChEMBL 36 via Core Engine