Compound Detail
CHEMBL4563915
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Basic Information
| ChEMBL ID | CHEMBL4563915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVKJPGNYHYLYIO-KRWDZBQOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
3.47
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.14 | 7.92 | 7.2 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 7.2 | nM | 8.14 | Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reductio... | 31021626 |
| Beta-secretase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish L... | 31021626 |
| Beta-secretase 2 | IC50 | = | 102.0 | nM | 6.99 | Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutan... | 31021626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31021626 | 10.1021/acs.jmedchem.9b00309 | Beta-secretase 1 | 2 |
| 31021626 | 10.1021/acs.jmedchem.9b00309 | Beta-secretase 2 | 1 |
| 31021626 | 10.1021/acs.jmedchem.9b00309 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine