Compound Detail
CHEMBL3319603
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CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL3319603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZRCNHKHFSFNER-MDEFBCHOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
1.80
ALogP
7
HBA
3
HBD
186.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxo... | 25006746 |
| Unchecked | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of 20s proteasome subunit beta-1c in human Raji cells using BODIPY- e... | 25006746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25006746 | 10.1021/jm500716s | Unchecked | 3 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-9 | 1 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-10 | 1 |
Data from ChEMBL 36 via Core Engine