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Compound Detail

CHEMBL192678

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Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192678
Phase Preclinical
Structure Type MOL
InChI Key WJRHOGLBMOCHHB-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.48
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO4S
MW 369.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.01

Activity Summary

IC50 7 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 6.0 5.274 1000.0 5
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1000.0 nM 6.0 In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774... 15857149
Prostaglandin G/H synthase 2 IC50 = 1000.0 nM 6.0 Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells ... 19957931
Prostaglandin G/H synthase 2 IC50 = 1000.0 nM 6.0 Inhibition of COX-2-mediated PGE2 production in LPS-stimulated mouse J774 cells ... 21992176
Prostaglandin G/H synthase 2 IC50 = 7000.0 nM 5.16 Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PG... 19957931
Prostaglandin G/H synthase 2 IC50 = 43000.0 nM 4.37 Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells ... 19957931
Prostaglandin G/H synthase 2 IC50 = 100000.0 nM 4.0 Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells ... 19957931

Literature References

PubMed DOI Target Context # Activities
19957931 10.1021/jm901269y Rattus norvegicus 5
21992176 10.1021/jm200715n Prostaglandin G/H synthase 2 5
19957931 10.1021/jm901269y Prostaglandin G/H synthase 2 4
15857149 10.1021/jm049121q Prostaglandin G/H synthase 2 3
19957931 10.1021/jm901269y Prostaglandin G/H synthase 1 2
19957931 10.1021/jm901269y Unchecked 2
19957931 10.1021/jm901269y Liver microsomes 2
21992176 10.1021/jm200715n Prostaglandin G/H synthase 1 2
15857149 10.1021/jm049121q Prostaglandin G/H synthase 1 1
15857149 10.1021/jm049121q Prostaglandin G/H synthase (cyclooxygenase) 1
21992176 10.1021/jm200715n Unchecked 1

Data from ChEMBL 36 via Core Engine