Compound Detail
CHEMBL4563298
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COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL4563298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNYVHRVKMVFVPO-ICQXYBJGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
668.8
MW (Da)
4.26
ALogP
7
HBA
3
HBD
174.9
PSA (Ų)
0.08
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.68 | 8.395 | 2.1 | 2 |
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 7.54 | 7.25 | 29.0 | 2 |
| Proteasome component C5 CHEMBL4208 | IC50 | 6.89 | 6.82 | 130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in... | 27438186 |
| Proteasome Macropain subunit MB1 | IC50 | = | 7.8 | nM | 8.11 | Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human ... | 27438186 |
| Proteasome Macropain subunit | IC50 | = | 29.0 | nM | 7.54 | Inhibition of catalytic activity of immunoproteasome 20s subunit beta2 in human ... | 27438186 |
| Proteasome Macropain subunit | IC50 | = | 110.0 | nM | 6.96 | Inhibition of catalytic activity of constitutive proteasome 20s subunit beta2 in... | 27438186 |
| Proteasome component C5 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of catalytic activity of immunoproteasome 20s subunit beta1 in human ... | 27438186 |
| Proteasome component C5 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of catalytic activity of constitutive proteasome 20s subunit beta1 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