Compound Detail
CHEMBL595066
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COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
Basic Information
| ChEMBL ID | CHEMBL595066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCZHKZTYTMTFGU-JHOUSYSJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
571.8
MW (Da)
5.52
ALogP
6
HBA
4
HBD
91.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin E CHEMBL3092 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.77 | 7.735 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin E | IC50 | = | 0.4 | nM | 9.4 | Inhibition of cathepsin E | 19963375 |
| Cathepsin D | IC50 | = | 1.0 | nM | 9.0 | Inhibition of cathepsin D | 19963375 |
| Beta-secretase 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human recombinant BACE1 expressed in Escherichia coli | 19963375 |
| Beta-secretase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of BACE1 expressed in APP-overexpressing CHO cells | 19963375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19963375 | 10.1016/j.bmcl.2009.11.092 | Mus musculus | 3 |
| 19963375 | 10.1016/j.bmcl.2009.11.092 | Beta-secretase 1 | 2 |
| 19963375 | 10.1016/j.bmcl.2009.11.092 | MDCK | 2 |
| 19963375 | 10.1016/j.bmcl.2009.11.092 | Cathepsin D | 1 |
| 19963375 | 10.1016/j.bmcl.2009.11.092 | Cathepsin E | 1 |
| 19963375 | 10.1016/j.bmcl.2009.11.092 | Brain | 1 |
| 19963375 | 10.1016/j.bmcl.2009.11.092 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine