Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1939670

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(CC(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939670
Phase Preclinical
Structure Type MOL
InChI Key QYLIQJQSFODNCS-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
3.29
ALogP
8
HBA
0
HBD
117.7
PSA (Ų)
0.20
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 C22H21FN2O7S
MW 476.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.72 6.61 19.0 2
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.72 7.72 19.0 2
Molecular identity unknown
CHEMBL612546
 IC50 6.48 6.48 331.1 1
Aorta
CHEMBL613606
 IC50 6.48 6.48 331.1 2
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 19.0 nM 7.72 Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... 21992176
Prostaglandin G/H synthase 2 IC50 = 19.0 nM 7.72 Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using ara... -
Prostaglandin G/H synthase 2 IC50 = 19.0 nM 7.72 In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grow... -
Aorta IC50 = 331.13 nM 6.48 Vasorelaxation activity against KCl-induced contraction in isolated Wistar rat t... 21992176
Aorta IC50 = 331.13 nM 6.48 Vasorelaxant activity in Wistar rat endothelium-denuded thoracic aortic ring ass... 23131542
Molecular identity unknown IC50 = 331.13 nM 6.48 Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... -
Prostaglandin G/H synthase 2 IC50 = 3200.0 nM 5.5 Inhibition of COX2-mediated PGE2 production in LPS-induced human whole blood aft... 21992176
Prostaglandin G/H synthase 1 IC50 = 9600.0 nM 5.02 Inhibition of platelet COX1-mediated TXB2 production in LPS-induced human whole ... 21992176

Literature References

PubMed DOI Target Context # Activities
23131542 10.1016/j.ejmech.2012.10.014 Rattus norvegicus 10
21992176 10.1021/jm200715n Rattus norvegicus 9
24373735 10.1016/j.bmc.2013.12.008 No relevant target 7
21992176 10.1021/jm200715n Prostaglandin G/H synthase 2 6
21992176 10.1021/jm200715n Prostaglandin G/H synthase 1 4
21992176 10.1021/jm200715n Aorta 3
23131542 10.1016/j.ejmech.2012.10.014 Liver 3
24373735 10.1016/j.bmc.2013.12.008 Plasma 3
21992176 10.1021/jm200715n Unchecked 2
23131542 10.1016/j.ejmech.2012.10.014 No relevant target 2
23131542 10.1016/j.ejmech.2012.10.014 Mus musculus 2
23131542 10.1016/j.ejmech.2012.10.014 Aorta 2
21992176 10.1021/jm200715n Mus musculus 1
24373735 10.1016/j.bmc.2013.12.008 ADMET 1

Data from ChEMBL 36 via Core Engine