Compound Detail
CHEMBL439590
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Basic Information
| ChEMBL ID | CHEMBL439590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUCMINQNTKBQNK-VXKWHMMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.6
MW (Da)
5.71
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 60.0 | nM | 7.22 | Inhibitory activity using cysteine protease, Cathepsin B with Cbz-Phe-Arg-AMC as... | - |
| Calpain-1 catalytic subunit | IC50 | = | 75.0 | nM | 7.12 | Inhibitory activity using recombinant human Calpain 1 with Suc-Leu-Tyr-MNA as su... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00003-6 | Calpain-1 catalytic subunit | 1 |
| - | 10.1016/S0960-894X(97)00003-6 | Cathepsin B | 1 |
| - | 10.1016/S0960-894X(97)00003-6 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00003-6 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine