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Compound Detail

CHEMBL1835479

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CC(=O)Oc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835479
Phase Preclinical
Structure Type MOL
InChI Key WTCCFVDOATVWAS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.89
ALogP
6
HBA
0
HBD
78.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F3N2O4S
MW 424.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 22300.0 nM 4.65 Inhibition of ovine COX2 by enzyme immuno assay 21890358

Literature References

PubMed DOI Target Context # Activities
21890358 10.1016/j.bmcl.2011.08.053 Prostaglandin G/H synthase 1 1
21890358 10.1016/j.bmcl.2011.08.053 Unchecked 1
21890358 10.1016/j.bmcl.2011.08.053 Prostaglandin G/H synthase 2 1
21890358 10.1016/j.bmcl.2011.08.053 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine