Compound Detail
CHEMBL3319593
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CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL3319593 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HBWASCWOOULSIS-WAMQXFNRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
1.36
ALogP
7
HBA
3
HBD
186.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 7.35 | 7.1 | 45.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.06 | 6.745 | 88.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxo... | 25006746 |
| Unchecked | IC50 | = | 88.0 | nM | 7.06 | Inhibition of 20s proteasome subunit beta-1c in human Raji cells using BODIPY- e... | 25006746 |
| Proteasome subunit beta type-9 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC... | 25006746 |
| Unchecked | IC50 | = | 370.0 | nM | 6.43 | Inhibition of 20s proteasome subunit beta-1c in human RPMI8226 cells using BODIP... | 25006746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25006746 | 10.1021/jm500716s | Unchecked | 7 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-9 | 2 |
Data from ChEMBL 36 via Core Engine