Compound Detail
CHEMBL2169952
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O=C(O)CC1CCN(C(C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)C(c2ccc(C(F)(F)F)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL2169952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVXLOAFTFDPCPK-LTDRVIOCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
807.9
MW (Da)
8.30
ALogP
8
HBA
3
HBD
132.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Modulation of gamma-secretase expressed in CHO cells co-expressing wild type APP... | 23000293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23000293 | 10.1016/j.bmc.2012.08.034 | Presenilin-1 | 1 |
| 23000293 | 10.1016/j.bmc.2012.08.034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine