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Compound Detail

CHEMBL3104556

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

Basic Information

ChEMBL ID CHEMBL3104556
Phase Preclinical
Structure Type MOL
InChI Key IVQJGLCSKNJIAD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
2.86
ALogP
7
HBA
1
HBD
120.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22FN3O6S
MW 475.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.59

Activity Summary

IC50 8 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.62 6.3367 240.0 3
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 6.62 6.61 240.0 2
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 6.22 6.22 600.0 1
Thoracic aorta
CHEMBL2367449
 IC50 5.31 5.31 4897.8 1
Molecular identity unknown
CHEMBL612546
 IC50 5.31 5.31 4897.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.6 L/hr Rattus norvegicus
F 24.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 240.0 nM 6.62 Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... -
Prostaglandin G/H synthase 2 IC50 = 240.0 nM 6.62 In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... -
Prostaglandin G/H synthase 2 IC50 = 240.0 nM 6.62 In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... -
Prostaglandin G/H synthase 2 IC50 = 249.0 nM 6.6 Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as su... 24373735
Prostaglandin G/H synthase 1 IC50 = 600.0 nM 6.22 Inhibition of COX-1 in human whole blood assessed as thromboxane B2 production b... 24373735
Prostaglandin G/H synthase 2 IC50 = 1700.0 nM 5.77 Inhibition of COX-2 in human whole blood assessed as prostaglandin E2 production... 24373735
Thoracic aorta IC50 = 4897.79 nM 5.31 Ex vivo vasorelaxant activity in Wistar rat endothelium thoracic aortic ring ass... 24373735
Molecular identity unknown IC50 = 4897.79 nM 5.31 Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... -

Literature References

PubMed DOI Target Context # Activities
24373735 10.1016/j.bmc.2013.12.008 Mus musculus 14
24373735 10.1016/j.bmc.2013.12.008 Rattus norvegicus 7
24373735 10.1016/j.bmc.2013.12.008 No relevant target 7
24373735 10.1016/j.bmc.2013.12.008 Liver 5
24373735 10.1016/j.bmc.2013.12.008 Prostaglandin G/H synthase 2 4
24373735 10.1016/j.bmc.2013.12.008 Plasma 4
24373735 10.1016/j.bmc.2013.12.008 Prostaglandin G/H synthase 1 4
24373735 10.1016/j.bmc.2013.12.008 Thoracic aorta 3
24373735 10.1016/j.bmc.2013.12.008 ADMET 1
24373735 10.1016/j.bmc.2013.12.008 COX-1/COX-2 1
24373735 10.1016/j.bmc.2013.12.008 Unchecked 1

Data from ChEMBL 36 via Core Engine