Compound Detail
CHEMBL231725
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CN1C(=O)[C@@H](NC(=O)C2(C(=O)NCc3cc(F)cc(F)c3)CCC2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL231725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYRNAGDUEHYUJW-RUZDIDTESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
3.71
ALogP
4
HBA
2
HBD
90.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.94
Ki 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | Ki | 7.87 | 7.87 | 13.5 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | Ki | = | 13.5 | nM | 7.87 | Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes | 17502143 |
| Gamma-secretase | IC50 | = | 115.0 | nM | 6.94 | Inhibition of gamma secretase in APP-transfected CHO cells | 17502143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502143 | 10.1016/j.bmcl.2007.04.102 | Gamma-secretase | 2 |
Data from ChEMBL 36 via Core Engine