Compound Detail
CHEMBL438612
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CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(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 | CHEMBL438612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIFPZVMURBGBNU-NHVLHDLVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
3.10
ALogP
8
HBA
5
HBD
188.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| Cathepsin S | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of cathepsin S | 16686537 |
| Cathepsin B | IC50 | = | 51000.0 | nM | 4.29 | 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