Compound Detail
CHEMBL4292640
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NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4292640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBXPGZRFJLFNEC-IHPFPOKCSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
706.8
MW (Da)
2.78
ALogP
8
HBA
7
HBD
197.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Proteasome subunit beta type-10 CHEMBL3317334 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Proteasome component C5 CHEMBL4208 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | IC50 | = | 520.0 | nM | 6.28 | Inhibition of human 20S constitutive proteasome beta-2 using BocLRR-AMC as subst... | 29339252 |
| Proteasome subunit beta type-10 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of human 20S immunoproteasome beta-2 using BocLRR-AMC as substrate in... | 29339252 |
| Proteasome Macropain subunit MB1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as sub... | 29339252 |
| Proteasome subunit beta type-8 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate ... | 29339252 |
| Proteasome subunit beta type-9 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human 20S immunoproteasome beta-1 using Ac-PAL-AMC as substrate in... | 29339252 |
| Proteasome component C5 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as sub... | 29339252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29339252 | 10.1016/j.ejmech.2018.01.013 | Proteasome Macropain subunit MB1 | 2 |
| 29339252 | 10.1016/j.ejmech.2018.01.013 | Proteasome subunit beta type-9 | 2 |
| 29339252 | 10.1016/j.ejmech.2018.01.013 | Proteasome component C5 | 2 |
| 29339252 | 10.1016/j.ejmech.2018.01.013 | Proteasome subunit beta type-8 | 2 |
| 29339252 | 10.1016/j.ejmech.2018.01.013 | Proteasome Macropain subunit | 2 |
| 29339252 | 10.1016/j.ejmech.2018.01.013 | Proteasome subunit beta type-10 | 2 |
Data from ChEMBL 36 via Core Engine