Compound Detail
CHEMBL383674
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Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL383674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPHBFMWAIDEFLD-HRNNMHKYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
668.8
MW (Da)
3.16
ALogP
9
HBA
4
HBD
189.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.14
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.7 | 6.7 | 200.0 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 4.41 | 4.41 | 39000.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | Ki | = | 0.72 | nM | 9.14 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| Unchecked | Ki | = | 0.72 | nM | 9.14 | Inhibition of chymotrypsin-like activity of human 20S proteasome | 18053726 |
| PC-3 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human PC3 cell line | 16686537 |
| PC-3 | IC50 | = | 200.0 | nM | 6.7 | Growth inhibition of human PC3 cells | 18053726 |
| Cathepsin S | Ki | = | 39000.0 | nM | 4.41 | Inhibition of cathepsin S | 16686537 |
| Cathepsin B | Ki | = | 72000.0 | nM | 4.14 | Inhibition of cathepsin B | 16686537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 3 |
| 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 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine