Compound Detail
CHEMBL207591
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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=O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL207591 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | TYFTWYMXUWCOOB-YICLCXKGSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
618.8
MW (Da)
3.17
ALogP
8
HBA
4
HBD
169.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.57
IC50 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 6.43 | 6.43 | 375.0 | 1 |
| Proteasome Macropain subunit CHEMBL3492 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Proteasome component C5 CHEMBL4208 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 375.0 | nM | 6.43 | Antiproliferative activity against human PC3 cell line | 16686537 |
| Proteasome Macropain subunit | Ki | = | 2700.0 | nM | 5.57 | Inhibition of trypsin-like proteasome activity of human 20S proteasome | 16686537 |
| Proteasome component C5 | Ki | = | 14000.0 | nM | 4.85 | Inhibition of post glutamyl peptide hydrolase-like proteasome activity of human ... | 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 |
| 17158454 | 10.1074/jbc.m603712200 | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine