Compound Detail
CHEMBL4214785
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Basic Information
| ChEMBL ID | CHEMBL4214785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOPGYXJUSAZXEE-LAEOZQHASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
269.4
MW (Da)
1.82
ALogP
6
HBA
1
HBD
60.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.69 | 5.155 | 2050.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2050.0 | nM | 5.69 | Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... | 29613789 |
| Beta-secretase 1 | IC50 | = | 23900.0 | nM | 4.62 | Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... | 29613789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29613789 | 10.1021/acs.jmedchem.8b00246 | ADMET | 2 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Beta-secretase 1 | 2 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Cathepsin D | 1 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | No relevant target | 1 |
| 29613789 | 10.1021/acs.jmedchem.8b00246 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine