Compound Detail
CHEMBL4286154
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CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4286154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEQHFOKLQNEKPO-LWYYNNOASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.21
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.43 | 7.43 | 37.2 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.35 | 7.35 | 44.7 | 1 |
| Proteasome subunit beta type-1 CHEMBL4295578 | IC50 | 5.38 | 5.38 | 4178.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Proteasome subunit beta type-2 CHEMBL4295577 | IC50 | 4.83 | 4.83 | 14610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 37.2 | nM | 7.43 | Inhibition of yeast 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate... | 30165344 |
| Proteasome subunit beta type-8 | IC50 | = | 44.7 | nM | 7.35 | Inhibition of human immunoproteasome beta5 subunit using Suc-RLR-AMC as substrat... | 30165344 |
| Proteasome subunit beta type-1 | IC50 | = | 4178.0 | nM | 5.38 | Inhibition of yeast 20S proteasome beta1 subunit using fluorescent substrate pre... | 30165344 |
| MCF7 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 30165344 |
| Proteasome subunit beta type-2 | IC50 | = | 14610.0 | nM | 4.83 | Inhibition of yeast 20S proteasome beta2 subunit using SUC-RLR-AMC as substrate ... | 30165344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome Macropain subunit MB1 | 2 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Jurkat | 2 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Unchecked | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome subunit beta type-2 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome subunit beta type-1 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | MCF7 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine