Compound Detail
CHEMBL4102324
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CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2nccs2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4102324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFJLZSWPUNUKNF-VMPREFPWSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
724.3
MW (Da)
4.51
ALogP
7
HBA
5
HBD
161.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| 20S proteasome CHEMBL3831201 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 8.14 | 8.14 | 7.2 | 2 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.99 | 7.99 | 10.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6132 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for ... | 28027531 |
| 20S proteasome | IC50 | = | 0.92 | nM | 9.04 | Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu L... | 35218994 |
| MM1.S | IC50 | = | 7.2 | nM | 8.14 | Cytotoxicity against human MM1S cells measured after 72 hrs by MTS assay | 28027531 |
| MM1.S | IC50 | = | 7.203 | nM | 8.14 | Antiproliferative activity against human MM1.S cells after 72 hrs by MTS assay | 35218994 |
| RPMI-8226 | IC50 | = | 10.2 | nM | 7.99 | Cytotoxicity against human RPMI8226 cells measured after 72 hrs by MTS assay | 28027531 |
| RPMI-8226 | IC50 | = | 10.21 | nM | 7.99 | Antiproliferative activity against human RPMI-8226 cells after 72 hrs by MTS ass... | 35218994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28027531 | 10.1016/j.ejmech.2016.12.034 | Proteasome subunit beta type-5 | 2 |
| 28027531 | 10.1016/j.ejmech.2016.12.034 | Proteasome Macropain subunit MB1 | 1 |
| 28027531 | 10.1016/j.ejmech.2016.12.034 | RPMI-8226 | 1 |
| 28027531 | 10.1016/j.ejmech.2016.12.034 | MM1.S | 1 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine