Compound Detail
CHEMBL4281477
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C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCCC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL4281477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKAQETKGROVPKJ-MPZLWCBZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
769.9
MW (Da)
5.01
ALogP
8
HBA
6
HBD
184.2
PSA (Ų)
0.12
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome component C5 CHEMBL4208 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-8 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate ... | 29339252 |
| Proteasome component C5 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as sub... | 29339252 |
| Proteasome Macropain subunit MB1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as sub... | 29339252 |
| Proteasome subunit beta type-9 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human 20S immunoproteasome beta-1 using Ac-PAL-AMC as substrate in... | 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-8 | 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 Macropain subunit | 1 |
| 29339252 | 10.1016/j.ejmech.2018.01.013 | Proteasome subunit beta type-10 | 1 |
Data from ChEMBL 36 via Core Engine