Compound Detail
CHEMBL4205912
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Basic Information
| ChEMBL ID | CHEMBL4205912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIAVKAKVAXWNHJ-WLRWDXFRSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
3.67
ALogP
5
HBA
2
HBD
80.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.99 | 7.7033 | 10.2 | 3 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.69 | 7.52 | 20.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 2 | IC50 | = | 10.2 | nM | 7.99 | Inhibition of human BACE2 | 29613789 |
| Beta-secretase 2 | IC50 | = | 17.8 | nM | 7.75 | Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagge... | 29613789 |
| Beta-secretase 1 | IC50 | = | 20.3 | nM | 7.69 | Inhibition of human BACE1 | 29613789 |
| Beta-secretase 1 | IC50 | = | 25.7 | nM | 7.59 | Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BAC... | 29613789 |
| Beta-secretase 1 | IC50 | = | 38.4 | nM | 7.42 | Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... | 29613789 |
| Beta-secretase 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
| Beta-secretase 2 | IC50 | = | 42.9 | nM | 7.37 | Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 2 | 10 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 1 | 4 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Unchecked | 4 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | ADMET | 3 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine