Compound Detail
CHEMBL195728
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Basic Information
| ChEMBL ID | CHEMBL195728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTQCEBKREVJDGA-HNNXBMFYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
1.50
ALogP
5
HBA
2
HBD
119.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 7.4 | 7.145 | 40.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human mu-calpain | 18024028 |
| Calpain-1 catalytic subunit | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human erythrocytes mu-calpain | 19041242 |
| Calpain-1 catalytic subunit | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic su... | 21504847 |
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human erythrocyte calpain using Suc-Leu-Tyr-AMC substrate after 30... | 21397369 |
| Calpain-1 catalytic subunit | IC50 | = | 240.0 | nM | 6.62 | Inhibitory concentration against human plasma mu-calpain | 15911268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15911268 | 10.1016/j.bmcl.2005.03.095 | Cathepsin B | 3 |
| 15911268 | 10.1016/j.bmcl.2005.03.095 | Procathepsin L | 3 |
| 15911268 | 10.1016/j.bmcl.2005.03.095 | Calpain-1 catalytic subunit | 1 |
| 18024028 | 10.1016/j.bmcl.2007.10.097 | Calpain-1 catalytic subunit | 1 |
| 19041242 | 10.1016/j.bmcl.2008.11.030 | Calpain-1 catalytic subunit | 1 |
| 21504847 | 10.1016/j.bmcl.2011.03.077 | Calpain-1 catalytic subunit | 1 |
| 21504847 | 10.1016/j.bmcl.2011.03.077 | Radical scavenging activity | 1 |
| 21504847 | 10.1016/j.bmcl.2011.03.077 | NON-PROTEIN TARGET | 1 |
| 21504847 | 10.1016/j.bmcl.2011.03.077 | Liver | 1 |
| 21397369 | 10.1016/j.ejmech.2011.02.025 | Unchecked | 1 |
| 21397369 | 10.1016/j.ejmech.2011.02.025 | Radical scavenging activity | 1 |
| 21397369 | 10.1016/j.ejmech.2011.02.025 | Liver | 1 |
Data from ChEMBL 36 via Core Engine