Compound Detail
CHEMBL4588117
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CC(C)(C)CNC(=O)C[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)NCc2ccccc2Cl)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4588117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEKAUDMUSNXQHA-UIOOFZCWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
615.2
MW (Da)
3.76
ALogP
6
HBA
4
HBD
134.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 6.52 | 6.52 | 301.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 6.46 | 6.46 | 343.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.14 | 6.14 | 718.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 127.0 | nM | 6.9 | Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymo... | 30611983 |
| RPMI-8226 | IC50 | = | 301.0 | nM | 6.52 | Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTS assa... | 30611983 |
| MM1.S | IC50 | = | 343.0 | nM | 6.46 | Antiproliferative activity against human MM1S cells after 72 hrs by MTS assay | 30611983 |
| MV4-11 | IC50 | = | 718.0 | nM | 6.14 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay | 30611983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30611983 | 10.1016/j.ejmech.2018.12.072 | Proteasome Macropain subunit MB1 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | RPMI-8226 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | MV4-11 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine