Compound Detail
CHEMBL2314605
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O=S(=O)(CCCO)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2314605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLHKTLOQKHZXSJ-NYDSKATKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
3.27
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 4.5 | nM | 8.35 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell ... | 23265892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Gamma-secretase | 3 |
Data from ChEMBL 36 via Core Engine