Compound Detail
CHEMBL209568
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CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL209568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFUKPHXMRQLKAY-YBXPBZDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
4.20
ALogP
7
HBA
7
HBD
202.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit PRE2 CHEMBL4659 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Proteasome component C5 CHEMBL4904 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit PRE2 | Ki | = | 20000.0 | nM | 4.7 | Inhibition of chymotrypsin like activity of yeast 20S proteasome | 16630721 |
| Proteasome component C5 | Ki | = | 21000.0 | nM | 4.68 | Inhibition of post acid activity of yeast 20S proteasome | 16630721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16630721 | 10.1016/j.bmcl.2006.03.033 | Proteasome Macropain subunit PRE2 | 1 |
| 16630721 | 10.1016/j.bmcl.2006.03.033 | Proteasome component C5 | 1 |
Data from ChEMBL 36 via Core Engine