Compound Detail
CHEMBL4064404
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CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2ccccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4064404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEZXVUZBIQGGPF-CONSDPRKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
718.3
MW (Da)
4.45
ALogP
6
HBA
5
HBD
161.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for ... | 28027531 |
| RPMI-8226 | IC50 | = | 3.8 | nM | 8.42 | Cytotoxicity against human RPMI8226 cells measured after 72 hrs by MTS assay | 28027531 |
| MM1.S | IC50 | = | 4.3 | nM | 8.37 | Cytotoxicity against human MM1S cells measured after 72 hrs by MTS assay | 28027531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine