Compound Detail
CHEMBL4647187
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CC(C)C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1)C(C)C)C(=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4647187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNWIOVLJZSTYAN-TZFKZXSBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
2.75
ALogP
5
HBA
3
HBD
135.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL4062 | Ki | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 9.0 | nM | 8.05 | Inhibition of mu-calpain in porcine erythrocyte using Suc-Leu-Tyr-AMC as substra... | 32199690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32199690 | 10.1016/j.bmc.2020.115433 | Calpain-1 catalytic subunit | 1 |
| 32199690 | 10.1016/j.bmc.2020.115433 | A-375 | 1 |
| 32199690 | 10.1016/j.bmc.2020.115433 | B16-F1 | 1 |
| 32199690 | 10.1016/j.bmc.2020.115433 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine