Compound Detail
CHEMBL5188065
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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)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5188065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLXDPSDUFXKBOL-BOALQFNTSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
737.0
MW (Da)
5.30
ALogP
5
HBA
4
HBD
139.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 8.56 | 8.56 | 2.7 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 8.05 | 8.05 | 8.8 | 1 |
| 20S proteasome CHEMBL3831201 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.68 | 7.68 | 20.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.459 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 2.74 | nM | 8.56 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay | 35218994 |
| MM1.S | IC50 | = | 8.816 | nM | 8.05 | Antiproliferative activity against human MM1.S cells after 72 hrs by MTS assay | 35218994 |
| 20S proteasome | IC50 | = | 9.31 | nM | 8.03 | Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu L... | 35218994 |
| RPMI-8226 | IC50 | = | 20.66 | nM | 7.68 | 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 | 2 |
| 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 |
| 35218994 | 10.1016/j.ejmech.2022.114211 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine