Compound Detail
CHEMBL40428
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CC(C)C[C@@H](/C=N/NCCO)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL40428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQYBSLFIIBZDPT-HKFXUJQTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
1.23
ALogP
6
HBA
4
HBD
119.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL4062 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 190.0 | nM | 6.72 | Tested for inhibitory activity against porcine erythrocyte Mu-calpain | 12039572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12039572 | 10.1016/s0960-894x(02)00226-3 | ADMET | 4 |
| 12039572 | 10.1016/s0960-894x(02)00226-3 | Calpain-1 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine