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Compound Detail

CHEMBL3103247

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O=c1oc2cc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc2c2c1CCCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3103247
Phase Preclinical
Structure Type MOL
InChI Key QUXILNPINAPIFM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
5.24
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F3O5S
MW 452.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 8.22 6.17 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 6.04 nM 8.22 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 24360561
RAW264.7 IC50 = 75320.0 nM 4.12 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 24360561

Literature References

PubMed DOI Target Context # Activities
24360561 10.1016/j.bmcl.2013.12.018 RAW264.7 4

Data from ChEMBL 36 via Core Engine