Compound Detail
CHEMBL3414705
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Basic Information
| ChEMBL ID | CHEMBL3414705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKKALIJXXMXWQH-MADCSZMMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
1.87
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.43 | 5.595 | 375.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 375.0 | nM | 6.43 | Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta... | 25695670 |
| Beta-secretase 1 | IC50 | = | 17200.0 | nM | 4.76 | Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon ... | 25695670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25695670 | 10.1021/jm501833t | Beta-secretase 1 | 2 |
| 25695670 | 10.1021/jm501833t | Unchecked | 1 |
| 25695670 | 10.1021/jm501833t | Cathepsin D | 1 |
| 25695670 | 10.1021/jm501833t | MDCK | 1 |
Data from ChEMBL 36 via Core Engine