Compound Detail
CHEMBL4646371
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CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL4646371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWEBSYDRFXZQMF-GHIUXRNCSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
0.73
ALogP
6
HBA
3
HBD
137.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 7.51 | 7.0375 | 30.9 | 4 |
| Proteasome component C5 CHEMBL4208 | IC50 | 6.68 | 6.68 | 206.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 206.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 30.9 | nM | 7.51 | Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells using ... | 34309393 |
| Proteasome subunit beta type-9 | IC50 | = | 102.98 | nM | 6.99 | Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate a... | 32189500 |
| Proteasome subunit beta type-9 | IC50 | = | 105.2 | nM | 6.98 | Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrat... | 34309393 |
| Proteasome component C5 | IC50 | = | 206.7 | nM | 6.68 | Inhibition of Beta1 subunit in human 20S proteasome using Ac-nLPnLD-AMC as subst... | 32189500 |
| Unchecked | IC50 | = | 206.7 | nM | 6.68 | Inhibition of human 20S proteasome Y using Ac-nLPnLD-AMC as fluorogenic substrat... | 34309393 |
| Proteasome subunit beta type-9 | IC50 | = | 213.0 | nM | 6.67 | Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells overex... | 34309393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome subunit beta type-9 | 3 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-9 | 3 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Unchecked | 3 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Unchecked | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome component C5 | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome subunit beta type-8 | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome Macropain subunit MB1 | 1 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine