Compound Detail
CHEMBL2159510
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CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2159510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDSIFGQKRCZJMK-BPXKWBHBSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.0
MW (Da)
3.91
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.7 | 8.5067 | 2.0 | 3 |
| Presenilin-2 CHEMBL3708 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 8.52 | 8.41 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Presenilin-2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... | 24900404 |
| Gamma-secretase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells... | 23265892 |
| Presenilin-1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 produ... | 24900404 |
| Gamma-secretase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell ... | 23265892 |
| Presenilin-1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... | 24900404 |
| Gamma-secretase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells... | 23265892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Gamma-secretase | 3 |
| 24900404 | 10.1021/ml300044f | Mus musculus | 2 |
| 24900404 | 10.1021/ml300044f | Presenilin-1 | 2 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Mus musculus | 2 |
| 24900404 | 10.1021/ml300044f | Unchecked | 1 |
| 24900404 | 10.1021/ml300044f | Presenilin-2 | 1 |
Data from ChEMBL 36 via Core Engine