Compound Detail
CHEMBL2181024
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COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2181024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCAGLXMEXWSQMK-BDSVAIAXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1007.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL2581 | IC50 | 9.9 | 9.9 | 0.1 | 1 |
| Cathepsin E CHEMBL3092 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.31 | 7.31 | 48.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | IC50 | = | 0.126 | nM | 9.9 | Inhibition of cathepsin D by fluorescence assay | 23181502 |
| Cathepsin E | IC50 | = | 1.92 | nM | 8.72 | Inhibition of cathepsin E by fluorescence assay | 23181502 |
| Beta-secretase 1 | IC50 | = | 48.8 | nM | 7.31 | Inhibition of BACE1 by fluorescence assay | 23181502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23181502 | 10.1021/jm301630s | Beta-secretase 1 | 2 |
| 23181502 | 10.1021/jm301630s | Unchecked | 1 |
| 23181502 | 10.1021/jm301630s | Cathepsin E | 1 |
| 23181502 | 10.1021/jm301630s | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine