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Compound Detail

CHEMBL2391055

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Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391055
Phase Preclinical
Structure Type MOL
InChI Key JAXSFVHEUPGKCY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
4.01
ALogP
4
HBA
0
HBD
62.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F2N2O2S
MW 372.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.84

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 2.2 nM 8.66 Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE... 23680444

Literature References

PubMed DOI Target Context # Activities
23680444 10.1016/j.bmc.2013.04.031 Mus musculus 5
23680444 10.1016/j.bmc.2013.04.031 Prostaglandin G/H synthase 2 2
23680444 10.1016/j.bmc.2013.04.031 Unchecked 1
23680444 10.1016/j.bmc.2013.04.031 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine