Compound Detail
CHEMBL3414710
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Basic Information
| ChEMBL ID | CHEMBL3414710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHJJDGACVHKXNA-JJMVLAAESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
3.04
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.62 | 6.9067 | 24.0 | 3 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 5.65 | 5.65 | 2260.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta... | 25695670 |
| Beta-secretase 1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon ... | 25695670 |
| Beta-secretase 1 | IC50 | = | 281.0 | nM | 6.55 | Cell-Free Assay: A synthetic APP substrate that can be cleaved by beta-secretase... | - |
| Cytochrome P450 2D6 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of CYP2D6 (unknown origin) | 25695670 |
| Beta-secretase 2 | IC50 | = | 2260.0 | nM | 5.65 | Cell-Free Assay: A synthetic substrate that can be cleaved by BACE2 having N-ter... | - |
| Cathepsin D | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of CatD (unknown origin) by fluorescence polarization assay | 25695670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25695670 | 10.1021/jm501833t | Beta-secretase 1 | 2 |
| 25695670 | 10.1021/jm501833t | MDCK | 1 |
| 25695670 | 10.1021/jm501833t | Cathepsin D | 1 |
| 25695670 | 10.1021/jm501833t | Unchecked | 1 |
| 25695670 | 10.1021/jm501833t | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine