Compound Detail
CHEMBL4279857
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Basic Information
| ChEMBL ID | CHEMBL4279857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAVBMNQXVQHWNN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
467.7
MW (Da)
4.69
ALogP
6
HBA
1
HBD
35.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.3 | 5.245 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed a... | 30268822 |
| Beta-secretase 1 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed a... | 30268822 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30268822 | 10.1016/j.ejmech.2018.08.092 | Beta-secretase 1 | 4 |
Data from ChEMBL 36 via Core Engine