Compound Detail
CHEMBL2159687
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O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCO)[C@@H]1COc1c(F)ccc(F)c12
Basic Information
| ChEMBL ID | CHEMBL2159687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIAYKSYVOPWLJU-VHFSOBRXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.9
MW (Da)
3.47
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Presenilin-2 CHEMBL3708 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Presenilin-1 CHEMBL2473 | IC50 | 7.75 | 7.725 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Presenilin-2 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... | 24900404 |
| Presenilin-1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ... | 24900404 |
| Presenilin-1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 produ... | 24900404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900404 | 10.1021/ml300044f | Presenilin-1 | 2 |
| 24900404 | 10.1021/ml300044f | Unchecked | 1 |
| 24900404 | 10.1021/ml300044f | Presenilin-2 | 1 |
Data from ChEMBL 36 via Core Engine