Compound Detail
CHEMBL4109969
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Basic Information
| ChEMBL ID | CHEMBL4109969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNUKXZBBFWKBDZ-OAHLLOKOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
398.3
MW (Da)
1.78
ALogP
7
HBA
3
HBD
128.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 88.0 | nM | 7.06 | Inhibition Assay: Chinese hamster ovary cells are transfected with the human gen... | - |
| Beta-secretase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... | - |
| Beta-secretase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... | - |
| Beta-secretase 1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculov... | - |
Data from ChEMBL 36 via Core Engine