Compound Detail
CHEMBL232936
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CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
Basic Information
| ChEMBL ID | CHEMBL232936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUSBMRJPBQTQFI-JTHBVZDNSA-N |
1
Targets
3
Activities
2
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
3.61
ALogP
5
HBA
3
HBD
111.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 8.21 | 8.21 | 6.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.6667 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2975.0 | nM | Canis lupus familiaris |
| F | 84.0 | % | Canis lupus familiaris |
| Fu | 0.017 | - | Canis lupus familiaris |
| T1/2 | 6.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes | 17502143 |
| Gamma-secretase | IC50 | = | 6.1 | nM | 8.21 | Inhibition of gamma secretase in APP-transfected CHO cells | 17502143 |
| Gamma-secretase | IC50 | = | 6.1 | nM | 8.21 | Inhibition of gamma secretase-mediated beta amyloid production in NIH3T3 cells | 17502143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502143 | 10.1016/j.bmcl.2007.04.102 | Canis familiaris | 5 |
| 17502143 | 10.1016/j.bmcl.2007.04.102 | Gamma-secretase | 3 |
| 17502143 | 10.1016/j.bmcl.2007.04.102 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine