Compound Detail
CHEMBL2314604
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O=C(O)CS(=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 | CHEMBL2314604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPMAVVZDYBVVFM-VPKVUBIPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
2.97
ALogP
7
HBA
1
HBD
124.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.57 | 7.8833 | 2.7 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 2.7 | nM | 8.57 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell ... | 23265892 |
| Unchecked | IC50 | = | 2.7 | nM | 8.57 | Inhibition of gamma-secretase in HEK293 cell membranes expressing human APP Swed... | 27836402 |
| Gamma-secretase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells... | 23265892 |
| Gamma-secretase | IC50 | = | 38.0 | nM | 7.42 | 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 |
| 27836402 | 10.1016/j.bmcl.2016.04.095 | Unchecked | 2 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Nucleic Acid | 1 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Mus musculus | 1 |
| 27836402 | 10.1016/j.bmcl.2016.04.095 | No relevant target | 1 |
| 27836402 | 10.1016/j.bmcl.2016.04.095 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine