Compound Detail
CHEMBL438442
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CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL438442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUQZWLVEKPBGGU-KQPZPFLASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
2.25
ALogP
6
HBA
4
HBD
150.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| Cathepsin S | IC50 | = | 77000.0 | nM | 4.11 | Inhibition of cathepsin S | 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