Compound Detail
CHEMBL200645
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CCNC(=O)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL200645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYBWTTMUUVOPNH-BXBRYHBFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
4.29
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL4062 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 200.0 | nM | 6.7 | Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic ... | 16185867 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of calpain I in C2C12 myoblasts loaded with Suc-Leu-Tyr-AMC | 16185867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16185867 | 10.1016/j.bmcl.2005.08.064 | Calpain-1 catalytic subunit | 1 |
| 16185867 | 10.1016/j.bmcl.2005.08.064 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine