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Compound Detail

CHEMBL2159509

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CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159509
Phase Preclinical
Structure Type MOL
InChI Key JWTIQBSIQMCAQD-NYDSKATKSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

535.0
MW (Da)
4.30
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClF2O6S2
MW 535.03
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.34

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.52 8.2933 3.0 3
Presenilin-2
CHEMBL3708
 IC50 8.52 8.26 3.0 2
Presenilin-1
CHEMBL2473
 IC50 8.22 7.88 6.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Presenilin-2 IC50 = 3.0 nM 8.52 Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... 24900404
Gamma-secretase IC50 = 3.0 nM 8.52 Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells... 23265892
Gamma-secretase IC50 = 5.5 nM 8.26 Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell ... 23265892
Presenilin-1 IC50 = 6.0 nM 8.22 Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 produ... 24900404
Presenilin-1 IC50 = 8.0 nM 8.1 Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... 24900404
Gamma-secretase IC50 = 8.0 nM 8.1 Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells... 23265892
Presenilin-2 IC50 = 10.0 nM 8.0 Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... 24900404
Presenilin-1 IC50 = 24.0 nM 7.62 Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 produ... 24900404
Presenilin-1 IC50 = 26.0 nM 7.58 Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... 24900404

Literature References

PubMed DOI Target Context # Activities
24900404 10.1021/ml300044f Mus musculus 4
24900404 10.1021/ml300044f Presenilin-1 4
23265892 10.1016/j.bmcl.2012.11.047 Gamma-secretase 3
24900404 10.1021/ml300044f Unchecked 2
24900404 10.1021/ml300044f Presenilin-2 2
23265892 10.1016/j.bmcl.2012.11.047 Mus musculus 2

Data from ChEMBL 36 via Core Engine