Compound Detail
CHEMBL2314603
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O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncc[nH]1
Basic Information
| ChEMBL ID | CHEMBL2314603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLGAWGAZPPANQI-NVVBAYIOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.0
MW (Da)
3.67
ALogP
7
HBA
1
HBD
115.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.85 | 8.8033 | 1.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell ... | 23265892 |
| Gamma-secretase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells... | 23265892 |
| Gamma-secretase | IC50 | = | 1.8 | nM | 8.74 | Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells... | 23265892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Gamma-secretase | 3 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine