Compound Detail
CHEMBL207162
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CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(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 | CHEMBL207162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUSJEPYDXSSIAZ-NHVLHDLVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
694.9
MW (Da)
3.53
ALogP
9
HBA
4
HBD
186.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| PC-3 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human PC3 cell line | 16686537 |
| Cathepsin B | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of cathepsin B | 16686537 |
| Cathepsin S | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of cathepsin S | 16686537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit MB1 | 2 |
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin B | 1 |
| 16686537 | 10.1021/jm058289o | Proteasome component C5 | 1 |
| 16686537 | 10.1021/jm058289o | PC-3 | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin S | 1 |
| 16686537 | 10.1021/jm058289o | Plasma | 1 |
| 16686537 | 10.1021/jm058289o | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine