Compound Detail
CHEMBL4534488
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL4534488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXQWVPLCDFYYSY-HQWAEFACSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
5.23
ALogP
6
HBA
3
HBD
165.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.7 | 8.33 | 2.0 | 2 |
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 7.35 | 7.345 | 45.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in... | 27438186 |
| Proteasome Macropain subunit MB1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human ... | 27438186 |
| Proteasome Macropain subunit | IC50 | = | 45.0 | nM | 7.35 | Inhibition of catalytic activity of immunoproteasome 20s subunit beta2 in human ... | 27438186 |
| Proteasome Macropain subunit | IC50 | = | 46.0 | nM | 7.34 | Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in... | 27438186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Proteasome Macropain subunit MB1 | 4 |
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Proteasome Macropain subunit | 4 |
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Proteasome component C5 | 4 |
| 27438186 | 10.1021/acs.jmedchem.6b00705 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine