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Compound Detail

CHEMBL3104552

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

Basic Information

ChEMBL ID CHEMBL3104552
Phase Preclinical
Structure Type MOL
InChI Key GKSBLNOKXDBZNV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
2.49
ALogP
6
HBA
3
HBD
114.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FN3O4S
MW 459.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 47.0 nM 7.33 Inhibition of LPS-induced COX-2 in mouse J774 cells using arachidonic acid as su... 24373735

Literature References

PubMed DOI Target Context # Activities
24373735 10.1016/j.bmc.2013.12.008 Prostaglandin G/H synthase 2 2
24373735 10.1016/j.bmc.2013.12.008 Prostaglandin G/H synthase 1 2
24373735 10.1016/j.bmc.2013.12.008 Unchecked 1

Data from ChEMBL 36 via Core Engine