Compound Detail
CHEMBL4566534
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CC1=C(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4566534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADBUEVSHEJICCM-RPXCRIMDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
3.82
ALogP
5
HBA
4
HBD
132.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Proteasome subunit beta type-5 CHEMBL1944494 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL1944492 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of LMP7 in human MOLT4 cells by ELISA | 30380863 |
| Proteasome subunit beta type-5 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA | 30380863 |
| Proteasome subunit beta type-8 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of LMP7 in mouse A20 cells by ELISA | 30380863 |
| Proteasome Macropain subunit MB1 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of 20S proteosome beta 5 in human MOLT4 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