Compound Detail
CHEMBL401044
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CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
Basic Information
| ChEMBL ID | CHEMBL401044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBTAFVWECVTPIH-JOCHJYFZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
3.90
ALogP
4
HBA
2
HBD
90.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes | 17502143 |
| Gamma-secretase | IC50 | = | 28.0 | nM | 7.55 | 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