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Compound Detail

CHEMBL2337409

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Cc1c(CCOCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337409
Phase Preclinical
Structure Type MOL
InChI Key LNSVFPNEGUVNHH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.55
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FNO4S
MW 417.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 8 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.05 6.725 89.0 2
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.05 7.05 89.0 4
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.7 4.7 20000.0 1
Unchecked
CHEMBL612545
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 89.0 nM 7.05 Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse... 23534442
Prostaglandin G/H synthase 2 IC50 = 89.0 nM 7.05 Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... -
Prostaglandin G/H synthase 2 IC50 = 89.0 nM 7.05 In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... -
Prostaglandin G/H synthase 2 IC50 = 89.0 nM 7.05 Inhibition of COX-2 in LPS-induced mouse J774 cells assessed as inhibition of PE... 31427145
Prostaglandin G/H synthase 2 IC50 = 89.0 nM 7.05 Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of ... 35932568
Prostaglandin G/H synthase 2 IC50 = 400.0 nM 6.4 Inhibition of COX2 in human whole blood assessed as reduction in LPS-induced PGE... 23534442
Prostaglandin G/H synthase 1 IC50 = 20000.0 nM 4.7 Inhibition of COX1 in human whole blood assessed as reduction in TXB2 generation 23534442
Unchecked IC50 = 33000.0 nM 4.48 Inhibition of interleukin 1 beta-induced glycosaminoglycan release in bovine art... 23534442

Literature References

PubMed DOI Target Context # Activities
23534442 10.1021/jm301370e Rattus norvegicus 10
23534442 10.1021/jm301370e Unchecked 5
23534442 10.1021/jm301370e Prostaglandin G/H synthase 1 4
23534442 10.1021/jm301370e Prostaglandin G/H synthase 2 4
23534442 10.1021/jm301370e Mus musculus 1
23534442 10.1021/jm301370e Aorta 1
31427145 10.1016/j.bmc.2019.115045 Prostaglandin G/H synthase 1 1
31427145 10.1016/j.bmc.2019.115045 Prostaglandin G/H synthase 2 1
31427145 10.1016/j.bmc.2019.115045 Unchecked 1
35932568 10.1016/j.ejmech.2022.114615 Prostaglandin G/H synthase 1 1
35932568 10.1016/j.ejmech.2022.114615 Prostaglandin G/H synthase 2 1
35932568 10.1016/j.ejmech.2022.114615 Unchecked 1

Data from ChEMBL 36 via Core Engine