Compound Detail
CHEMBL3414708
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Basic Information
| ChEMBL ID | CHEMBL3414708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVYXEHSYNNACNZ-ISOBSLSZSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
2.27
ALogP
5
HBA
1
HBD
56.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.52 | 6.4325 | 30.0 | 4 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 5.79 | 5.79 | 1630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta... | 25695670 |
| Beta-secretase 1 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon ... | 25695670 |
| Beta-secretase 1 | IC50 | = | 855.0 | nM | 6.07 | Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 asse... | 25781223 |
| Beta-secretase 1 | IC50 | = | 855.0 | nM | 6.07 | BACE-1 Cell-Free Assay: A synthetic APP substrate that can be cleaved by beta-se... | - |
| Beta-secretase 2 | IC50 | = | 1630.0 | nM | 5.79 | BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme a... | - |
| Beta-secretase 2 | IC50 | = | 1630.0 | nM | 5.79 | BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme a... | - |
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 | MDCK | 1 |
| 25695670 | 10.1021/jm501833t | Cathepsin D | 1 |
| 25781223 | 10.1021/acs.jmedchem.5b00191 | Beta-secretase 1 | 1 |
| 25781223 | 10.1021/acs.jmedchem.5b00191 | No relevant target | 1 |
| 25781223 | 10.1021/acs.jmedchem.5b00191 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine