Compound Detail
CHEMBL204992
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CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL204992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROXPOWPSGQTUTL-RSYYUITASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
1.02
ALogP
9
HBA
4
HBD
185.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| PC-3 | IC50 | = | 4000.0 | nM | 5.4 | 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 | Proteasome component C5 | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin B | 1 |
| 16686537 | 10.1021/jm058289o | PC-3 | 1 |
| 16686537 | 10.1021/jm058289o | Plasma | 1 |
| 16686537 | 10.1021/jm058289o | No relevant target | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine