Compound Detail
CHEMBL4208777
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Basic Information
| ChEMBL ID | CHEMBL4208777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMDMVAOTISXADM-LCYFTJDESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
2.66
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.17
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | Ki | 5.17 | 5.17 | 6710.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | Ki | 4.94 | 4.785 | 11500.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | Ki | = | 6710.0 | nM | 5.17 | Inhibition of 20s immunoproteasome beta2 trypsin-like activity in human spleen u... | 29292224 |
| Proteasome Macropain subunit MB1 | Ki | = | 11500.0 | nM | 4.94 | Inhibition of 20s immunoproteasome beta5 chymotrypsin-like activity in human spl... | 29292224 |
| Unchecked | IC50 | = | 20200.0 | nM | 4.7 | Growth inhibition of human MM1R cells after 24 hrs by MTT assay | 29292224 |
| Proteasome Macropain subunit MB1 | Ki | = | 23600.0 | nM | 4.63 | Inhibition of 20s constitutive proteasome beta5 chymotrypsin-like activity in hu... | 29292224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29292224 | 10.1016/j.bmcl.2017.12.053 | Proteasome Macropain subunit | 2 |
| 29292224 | 10.1016/j.bmcl.2017.12.053 | Proteasome component C5 | 2 |
| 29292224 | 10.1016/j.bmcl.2017.12.053 | Proteasome Macropain subunit MB1 | 2 |
| 29292224 | 10.1016/j.bmcl.2017.12.053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine