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Compound Detail

CHEMBL2337402

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

Basic Information

ChEMBL ID CHEMBL2337402
Phase Preclinical
Structure Type MOL
InChI Key FRGVUXUFLCQOPD-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
3.76
ALogP
7
HBA
0
HBD
100.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23FN2O6S
MW 462.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

IC50 7 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.85 7.02 14.0 2
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.85 7.85 14.0 3
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.5 4.5 31240.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7133 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 14.0 nM 7.85 Inhibition of Escherichia coli lipopolysaccharide-induced COX2 activity in mouse... 23534442
Prostaglandin G/H synthase 2 IC50 = 14.0 nM 7.85 Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... -
Prostaglandin G/H synthase 2 IC50 = 14.0 nM 7.85 In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... -
Prostaglandin G/H synthase 2 IC50 = 14.0 nM 7.85 Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of ... 35932568
Prostaglandin G/H synthase 2 IC50 = 640.0 nM 6.19 Inhibition of COX2 in human whole blood assessed as reduction in LPS-induced PGE... 23534442
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of interleukin 1 beta-induced glycosaminoglycan release in bovine art... 23534442
Prostaglandin G/H synthase 1 IC50 = 31240.0 nM 4.5 Inhibition of COX1 in human whole blood assessed as reduction in TXB2 generation 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 Aorta 4
35932568 10.1016/j.ejmech.2022.114615 Aorta 2
23534442 10.1021/jm301370e Mus musculus 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