Compound Detail
CHEMBL3319584
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COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL3319584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMKRLIQLFDZOLS-CIEAOGCXSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
3.34
ALogP
6
HBA
3
HBD
126.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 8.52 | 7.82 | 3.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL1944492 | IC50 | 6.12 | 6.12 | 764.0 | 1 |
| Proteasome subunit beta type-5 CHEMBL1944494 | IC50 | 5.63 | 5.63 | 2340.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.44 | 5.44 | 3620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 ... | 25006746 |
| Proteasome subunit beta type-8 | IC50 | = | 76.0 | nM | 7.12 | Inhibition of LMP7 in human MOLT4 cells by ELISA | 30380863 |
| Unchecked | IC50 | = | 157.0 | nM | 6.8 | Inhibition of 20s proteasome subunit beta-5c in human Raji cells using BODIPY-NC... | 25006746 |
| Proteasome subunit beta type-8 | IC50 | = | 764.0 | nM | 6.12 | Inhibition of LMP7 in mouse A20 cells by ELISA | 30380863 |
| Proteasome subunit beta type-5 | IC50 | = | 2340.0 | nM | 5.63 | Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA | 30380863 |
| Proteasome Macropain subunit MB1 | IC50 | = | 3620.0 | nM | 5.44 | Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA | 30380863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25006746 | 10.1021/jm500716s | Unchecked | 2 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome subunit beta type-8 | 2 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome subunit beta type-9 | 2 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome subunit beta type-10 | 2 |
| 25006746 | 10.1021/jm500716s | Proteasome subunit beta type-8 | 1 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | No relevant target | 1 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome Macropain subunit MB1 | 1 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome component C5 | 1 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome Macropain subunit | 1 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome subunit beta type-5 | 1 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome subunit beta type-1 | 1 |
| 30380863 | 10.1021/acs.jmedchem.8b01201 | Proteasome subunit beta type-2 | 1 |
Data from ChEMBL 36 via Core Engine