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Compound Detail

CHEMBL4072067

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O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2OC1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072067
Phase Preclinical
Structure Type MOL
InChI Key KTDHBIYFIPOXLO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.1
MW (Da)
5.90
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H5BrF8O3S
MW 449.11
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.36

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 56.0 nM 7.25 Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluor... 28475316

Literature References

PubMed DOI Target Context # Activities
28475316 10.1021/acs.jmedchem.6b01484 Prostaglandin G/H synthase 2 1
28475316 10.1021/acs.jmedchem.6b01484 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine