Compound Detail
CHEMBL2326267
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2326267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVFPLJBPXUCVGI-QLEUBDALSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
4.45
ALogP
6
HBA
3
HBD
170.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293... | 23320547 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of chymotrypsin-like activity of rabbit 26s proteasome beta 5 subunit... | 23320547 |
| Proteasome Macropain subunit | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cel... | 23320547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23320547 | 10.1021/jm3016987 | Unchecked | 4 |
| 23320547 | 10.1021/jm3016987 | Proteasome Macropain subunit MB1 | 1 |
| 23320547 | 10.1021/jm3016987 | Proteasome Macropain subunit | 1 |
Data from ChEMBL 36 via Core Engine