Compound Detail
CHEMBL2326535
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(N)cc1
Basic Information
| ChEMBL ID | CHEMBL2326535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCTOBVOKJFKDPY-QXYKVNGXSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
3.84
ALogP
7
HBA
4
HBD
196.2
PSA (Ų)
0.09
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 6.3333 | 40.0 | 3 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of chymotrypsin-like activity of rabbit 26s proteasome beta 5 subunit... | 23320547 |
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibition of trypsin-like activity of rabbit 26s proteasome beta 2 subunit asse... | 23320547 |
| Proteasome Macropain subunit MB1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of chymotrypsin-like activity of proteasome beta 5 subunit in HEK-293... | 23320547 |
| Proteasome Macropain subunit | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK-293T cel... | 23320547 |
| Unchecked | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of caspase-like activity of rabbit 26s proteasome beta 1 subunit asse... | 23320547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23320547 | 10.1021/jm3016987 | Unchecked | 5 |
| 23320547 | 10.1021/jm3016987 | Proteasome Macropain subunit MB1 | 1 |
| 23320547 | 10.1021/jm3016987 | Proteasome Macropain subunit | 1 |
Data from ChEMBL 36 via Core Engine