Compound Detail
CHEMBL4759896
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C[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4759896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHUGWHDKPJKEDN-SIBVEZHUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
3.11
ALogP
5
HBA
5
HBD
149.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
EC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 8.3 | 8.06 | 5.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.23 | 6.88 | 59.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity | 33095579 |
| Proteasome subunit beta type-8 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity in hu... | 33095579 |
| Unchecked | EC50 | = | 21.0 | nM | 7.68 | Inhibition of anti-CD3 antibody-stimulated T cell proliferation in human PBMCs | 33095579 |
| Proteasome Macropain subunit MB1 | IC50 | = | 59.2 | nM | 7.23 | Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activit... | 33095579 |
| Proteasome Macropain subunit MB1 | IC50 | = | 293.0 | nM | 6.53 | Inhibition of human 20S constitutive proteasome beta 5 chymotrypsin-like activit... | 33095579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Unchecked | 3 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Proteasome subunit beta type-8 | 2 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Proteasome Macropain subunit MB1 | 2 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Proteasome subunit beta type-9 | 1 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Proteasome component C5 | 1 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Proteasome Macropain subunit | 1 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Proteasome subunit beta type-10 | 1 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Procathepsin L | 1 |
| 33095579 | 10.1021/acs.jmedchem.0c01520 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine