Compound Detail
CHEMBL4550864
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COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](CC2CCC2)C(=O)[C@@]2(C)CO2)cc1
Basic Information
| ChEMBL ID | CHEMBL4550864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYPOZQXGEZGSAJ-MPEFJUCNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
1.81
ALogP
7
HBA
4
HBD
146.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 6.58 | 6.58 | 262.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL1944492 | IC50 | 6.25 | 6.25 | 556.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.18 | 5.18 | 6630.0 | 1 |
| Proteasome subunit beta type-5 CHEMBL1944494 | IC50 | 5.17 | 5.17 | 6810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 262.0 | nM | 6.58 | Inhibition of LMP7 in human MOLT4 cells by ELISA | 30380863 |
| Proteasome subunit beta type-8 | IC50 | = | 556.0 | nM | 6.25 | Inhibition of LMP7 in mouse A20 cells by ELISA | 30380863 |
| Proteasome Macropain subunit MB1 | IC50 | = | 6630.0 | nM | 5.18 | Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA | 30380863 |
| Proteasome subunit beta type-5 | IC50 | = | 6810.0 | nM | 5.17 | Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA | 30380863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 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