Compound Detail
CHEMBL207284
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CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL207284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDQAQUAWHJQVGE-HZPWIFGKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
656.9
MW (Da)
3.65
ALogP
7
HBA
4
HBD
159.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| Cathepsin S | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of cathepsin S | 16686537 |
| Cathepsin B | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of cathepsin B | 16686537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit | 1 |
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit MB1 | 1 |
| 16686537 | 10.1021/jm058289o | Proteasome component C5 | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin B | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine