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Compound Detail

CHEMBL191941

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CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191941
Phase Preclinical
Structure Type MOL
InChI Key WYCFFUNCVUEJEH-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.96
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4S
MW 397.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.4 6.076 40.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 40.0 nM 7.4 In vitro inhibitory activity against Prostaglandin G/H synthase 2 in murine J774... 15857149
Prostaglandin G/H synthase 2 IC50 = 40.0 nM 7.4 Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 pro... 18598017
Prostaglandin G/H synthase 2 IC50 = 40.0 nM 7.4 Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells ... 19957931
Prostaglandin G/H synthase 2 IC50 = 79000.0 nM 4.1 Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells ... 19957931
Prostaglandin G/H synthase 2 IC50 = 84000.0 nM 4.08 Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells ... 19957931

Literature References

PubMed DOI Target Context # Activities
15857149 10.1021/jm049121q Prostaglandin G/H synthase 2 3
19957931 10.1021/jm901269y Prostaglandin G/H synthase 2 3
15857149 10.1021/jm049121q Prostaglandin G/H synthase 1 1
15857149 10.1021/jm049121q Prostaglandin G/H synthase (cyclooxygenase) 1
18598017 10.1021/jm800084s Prostaglandin G/H synthase 1 1
18598017 10.1021/jm800084s Prostaglandin G/H synthase 2 1
18598017 10.1021/jm800084s Unchecked 1
19957931 10.1021/jm901269y Prostaglandin G/H synthase 1 1
19957931 10.1021/jm901269y Unchecked 1

Data from ChEMBL 36 via Core Engine