Compound Detail
CHEMBL195183
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CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)NCCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL195183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYUQMTCUNIFCIQ-RCSZBHJWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
677.7
MW (Da)
5.04
ALogP
7
HBA
3
HBD
117.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL4062 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 230.0 | nM | 6.64 | Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic ... | 16185867 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | 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 | Unchecked | 1 |
| 16185867 | 10.1016/j.bmcl.2005.08.064 | Calpain-1 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine