Compound Detail
CHEMBL402744
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Basic Information
| ChEMBL ID | CHEMBL402744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWAJPHCXKPCPQZ-AWEZNQCLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
3.10
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.28 | 5.28 | 5210.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.29 | 4.145 | 51900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 5210.0 | nM | 5.28 | Inhibition of chymotrypsin-like activity of purified human erythrocyte 20S prote... | 30776692 |
| NON-PROTEIN TARGET | IC50 | = | 51900.0 | nM | 4.29 | Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay | 18440233 |
| NON-PROTEIN TARGET | IC50 | = | 99900.0 | nM | 4.0 | Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay | 18440233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18440233 | 10.1016/j.bmc.2008.04.016 | NON-PROTEIN TARGET | 3 |
| 17950610 | 10.1016/j.bmc.2007.10.004 | PANC-1 | 1 |
| 1479375 | 10.1021/np50089a001 | Unchecked | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | A549 | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | HeLa | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | HT-1080 | 1 |
| 20704331 | 10.1021/np100014j | MCF7 | 1 |
| 20704331 | 10.1021/np100014j | NCI-H460 | 1 |
| 20704331 | 10.1021/np100014j | SF-268 | 1 |
| 30776692 | 10.1016/j.ejmech.2019.01.044 | Proteasome Macropain subunit MB1 | 1 |
Data from ChEMBL 36 via Core Engine