Compound Detail
CHEMBL4285979
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C=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4285979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCQRRPYERGCDMA-QUSNUVHPSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
1.58
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.38 | 7.38 | 41.2 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.45 | 6.45 | 353.0 | 1 |
| Proteasome subunit beta type-1 CHEMBL4295578 | IC50 | 6.11 | 6.11 | 779.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 9.4 | nM | 8.03 | Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc... | 30165344 |
| Unchecked | IC50 | = | 19.5 | nM | 7.71 | Inhibition of yeast 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate... | 30165344 |
| Proteasome subunit beta type-8 | IC50 | = | 41.2 | nM | 7.38 | Inhibition of human immunoproteasome beta5 subunit using Suc-RLR-AMC as substrat... | 30165344 |
| RPMI-8226 | IC50 | = | 88.0 | nM | 7.06 | Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay | 30165344 |
| MDA-MB-231 | IC50 | = | 275.0 | nM | 6.56 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 30165344 |
| MCF7 | IC50 | = | 353.0 | nM | 6.45 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 30165344 |
| Proteasome subunit beta type-1 | IC50 | = | 779.0 | nM | 6.11 | Inhibition of yeast 20S proteasome beta1 subunit using fluorescent substrate pre... | 30165344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30165344 | 10.1016/j.ejmech.2018.08.052 | MCF7 | 1 |
| 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 | MDA-MB-231 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | RPMI-8226 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome Macropain subunit MB1 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine