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Compound Detail

CHEMBL1835483

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CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835483
Phase Preclinical
Structure Type MOL
InChI Key VTEDUDNKJZPEBX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.03
ALogP
6
HBA
0
HBD
78.3
PSA (Ų)
0.35
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 C19H14F4N2O4S
MW 442.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 4.73 4.73 18700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 18700.0 nM 4.73 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