Compound Detail
CHEMBL208015
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL208015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRSBIKVQDTUNIU-DSNMTOQLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
3.00
ALogP
8
HBA
3
HBD
157.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| Cathepsin S | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of cathepsin S | 16686537 |
| PC-3 | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity against human PC3 cell line | 16686537 |
| Cathepsin B | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of cathepsin B | 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