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Compound Detail

CHEMBL540166

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Cc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(NC2CCCCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540166
Phase Preclinical
Structure Type MOL
InChI Key NTVJZYVURSEDAR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
3.60
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O2S
MW 345.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.77 5.77 1683.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1683.0 nM 5.77 Inhibition of human COX2 expressed in african green monkey COS cells assessed as... 19520573

Literature References

PubMed DOI Target Context # Activities
19520573 10.1016/j.bmcl.2009.02.085 Unchecked 1
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 1 1
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine