Compound Detail
CHEMBL426717
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C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL426717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUMRCVIXZFKZAU-OAQYLSRUSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
3.85
ALogP
7
HBA
3
HBD
136.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.85 | 5.85 | 1400.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of BACE1 by electrochemiluminescence assay | 15566281 |
| Beta-secretase 1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of BACE1 | 15588077 |
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of beta-secretase | 18434150 |
| Beta-secretase 1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of BACE1 after 2 hrs by FRET assay | 20378363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566281 | 10.1021/jm049388p | Beta-secretase 1 | 1 |
| 15566281 | 10.1021/jm049388p | Cathepsin D | 1 |
| 15566281 | 10.1021/jm049388p | Renin | 1 |
| 15566281 | 10.1021/jm049388p | Beta-secretase 2 | 1 |
| 15588077 | 10.1021/jm049379g | Beta-secretase 1 | 1 |
| 18434150 | 10.1016/j.bmcl.2008.04.011 | Unchecked | 1 |
| 20378363 | 10.1016/j.bmc.2010.03.043 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine