Compound Detail
CHEMBL5208573
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CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)N2CCc3ccccc32)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5208573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDDAECJAVAAAEC-BOALQFNTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
749.0
MW (Da)
5.23
ALogP
5
HBA
4
HBD
139.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| 20S proteasome CHEMBL3831201 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.77 | 7.77 | 16.9 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 4.602 | nM | 8.34 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay | 35218994 |
| 20S proteasome | IC50 | = | 7.24 | nM | 8.14 | Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu L... | 35218994 |
| MM1.S | IC50 | = | 16.92 | nM | 7.77 | Antiproliferative activity against human MM1.S cells after 72 hrs by MTS assay | 35218994 |
| RPMI-8226 | IC50 | = | 19.94 | nM | 7.7 | Antiproliferative activity against human RPMI-8226 cells after 72 hrs by MTS ass... | 35218994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35218994 | 10.1016/j.ejmech.2022.114211 | 20S proteasome | 1 |
| 35218994 | 10.1016/j.ejmech.2022.114211 | RPMI-8226 | 1 |
| 35218994 | 10.1016/j.ejmech.2022.114211 | MM1.S | 1 |
| 35218994 | 10.1016/j.ejmech.2022.114211 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine