Compound Detail
CHEMBL4099557
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CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4099557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDLQIFRCPDIRFV-VMPREFPWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
705.3
MW (Da)
3.46
ALogP
7
HBA
5
HBD
174.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for ... | 28027531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28027531 | 10.1016/j.ejmech.2016.12.034 | Proteasome Macropain subunit MB1 | 1 |
Data from ChEMBL 36 via Core Engine