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Compound Detail

CHEMBL18264

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CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18264
Phase Preclinical
Structure Type MOL
InChI Key INRQTVDUZFESAO-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
2.84
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12F2O4S
MW 350.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.63

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.52 6.516 30.0 5
Prostaglandin G/H synthase 2
CHEMBL4523261
 IC50 6.22 6.22 600.0 1
Prostaglandin G/H synthase 2
CHEMBL1293198
 IC50 5.55 5.55 2800.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.89 4.8667 13000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 30.0 nM 7.52 In vitro inhibitory activity against human whole cells (CHO) Prostaglandin G/H s... 10406640
Prostaglandin G/H synthase 2 IC50 = 230.0 nM 6.64 Inhibitory activity against recombinant human Prostaglandin G/H synthase 2 14980665
Prostaglandin G/H synthase 2 IC50 = 480.0 nM 6.32 Inhibitory potency against cyclooxygenase-2 in human whole blood assay 14980665
Prostaglandin G/H synthase 2 IC50 = 600.0 nM 6.22 Inhibition of COX2 in guinea pig blood assessed as reduction of LPS-induced PGE2... 30909021
Prostaglandin G/H synthase 2 IC50 = 900.0 nM 6.05 In vitro inhibitory activity against human whole blood Prostaglandin G/H synthas... 10406640
Prostaglandin G/H synthase 2 IC50 = 900.0 nM 6.05 Inhibitory concentration against prostaglandin G/H synthase 2 in human whole blo... 15936193
Prostaglandin G/H synthase 2 IC50 = 2800.0 nM 5.55 Inhibition of COX2 in rabbit whole blood assessed as reduction of LPS-induced PG... 30909021
Prostaglandin G/H synthase 1 IC50 = 13000.0 nM 4.89 In vitro inhibitory activity against human whole blood Prostaglandin G/H synthas... 10406640
Prostaglandin G/H synthase 1 IC50 = 13000.0 nM 4.89 Inhibitory concentration against prostaglandin G/H synthase 1 in human whole blo... 15936193
Prostaglandin G/H synthase 1 IC50 = 15300.0 nM 4.82 Inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood ass... 14980665

Literature References

PubMed DOI Target Context # Activities
14980665 10.1016/j.bmcl.2003.12.047 Prostaglandin G/H synthase 2 2
14980665 10.1016/j.bmcl.2003.12.047 Prostaglandin G/H synthase 1 2
10406640 10.1016/s0960-894x(99)00288-7 Prostaglandin G/H synthase 2 2
10406640 10.1016/s0960-894x(99)00288-7 Prostaglandin G/H synthase 1 2
15936193 10.1016/j.bmcl.2005.05.002 Prostaglandin G/H synthase 2 2
20163116 10.1021/jm901771h Rattus norvegicus 2
30909021 10.1016/j.ejmech.2019.03.021 Prostaglandin G/H synthase 2 2
15936193 10.1016/j.bmcl.2005.05.002 Prostaglandin G/H synthase 1 1
30909021 10.1016/j.ejmech.2019.03.021 Mus musculus 1

Data from ChEMBL 36 via Core Engine