Compound Detail
CHEMBL204946
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Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL204946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAFIHVCGJLLHBQ-QIUANZKBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
0.76
ALogP
8
HBA
5
HBD
187.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| PC-3 | IC50 | = | 2400.0 | nM | 5.62 | Antiproliferative activity against human PC3 cell line | 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