Compound Detail
CHEMBL4636286
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Basic Information
| ChEMBL ID | CHEMBL4636286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJJBLKYNQOSIHJ-LWGWVAHUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
1.27
ALogP
7
HBA
2
HBD
96.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human BACE2 | 31786008 |
| Beta-secretase 1 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mc... | 31786008 |
| Cathepsin D | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of human cathepsin D | 31786008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31786008 | 10.1016/j.bmc.2019.115194 | Beta-secretase 1 | 1 |
| 31786008 | 10.1016/j.bmc.2019.115194 | Beta-secretase 2 | 1 |
| 31786008 | 10.1016/j.bmc.2019.115194 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine