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Compound Detail

CHEMBL396693

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O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396693
Phase Preclinical
Structure Type MOL
InChI Key OGQZMLOPDSCEAL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.77
ALogP
5
HBA
1
HBD
85.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F2NO5S
MW 417.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 13000.0 nM 4.89 Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... 17035010

Literature References

PubMed DOI Target Context # Activities
17035010 10.1016/j.bmcl.2006.09.061 Gamma-secretase 3
17035010 10.1016/j.bmcl.2006.09.061 H4 1

Data from ChEMBL 36 via Core Engine