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Compound Detail

CHEMBL2153832

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Cc1c(C(N)C(=O)OCCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2153832
Phase Preclinical
Structure Type MOL
InChI Key PEBQLXCRUXIDJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.31
ALogP
7
HBA
2
HBD
111.6
PSA (Ų)
0.36
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 C24H27FN2O5S
MW 474.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1500.0 nM 5.82 Inhibition of COX2-mediated PGE2 production in LPS-induced mouse J774 cells by r... 23131542

Literature References

PubMed DOI Target Context # Activities
23131542 10.1016/j.ejmech.2012.10.014 Prostaglandin G/H synthase 1 2
23131542 10.1016/j.ejmech.2012.10.014 Prostaglandin G/H synthase 2 2
23131542 10.1016/j.ejmech.2012.10.014 Unchecked 1

Data from ChEMBL 36 via Core Engine