Compound Detail
CHEMBL5173459
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CN(C(=O)C1CCN(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL5173459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJDCTHUYUSHUIL-PLJDCMBSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
738.0
MW (Da)
4.70
ALogP
6
HBA
4
HBD
152.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 8.31 | 8.31 | 4.8 | 1 |
| 20S proteasome CHEMBL3831201 | IC50 | 8.05 | 8.05 | 8.9 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.69 | 7.69 | 20.6 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.47 | 7.47 | 33.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 4.846 | nM | 8.31 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay | 35218994 |
| 20S proteasome | IC50 | = | 8.92 | nM | 8.05 | Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu L... | 35218994 |
| MM1.S | IC50 | = | 20.59 | nM | 7.69 | Antiproliferative activity against human MM1.S cells after 72 hrs by MTS assay | 35218994 |
| RPMI-8226 | IC50 | = | 33.71 | nM | 7.47 | 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