Compound Detail
CHEMBL3319589
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COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3319589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWEIZQXCFWSDCA-LJFIHKBPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
0.85
ALogP
8
HBA
3
HBD
143.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 6.41 | 6.41 | 392.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 392.0 | nM | 6.41 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... | 25006746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25006746 | 10.1021/jm500716s | Unchecked | 2 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine