Compound Detail
CHEMBL473251
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COCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL473251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZHNSLKRJUXNIL-DQEYMECFSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
1.40
ALogP
9
HBA
3
HBD
150.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-2 catalytic subunit CHEMBL4143 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4127.39 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 933.3 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 3414.37 | ng.hr.mL-1 | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-2 catalytic subunit | IC50 | = | 170.0 | nM | 6.77 | Inhibition of pig kidney m-calpain | 18789863 |
| Calpain-1 catalytic subunit | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human erythrocyte mu-calpain | 18789863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18789863 | 10.1016/j.bmcl.2008.08.089 | No relevant target | 2 |
| 18789863 | 10.1016/j.bmcl.2008.08.089 | ADMET | 2 |
| 18789863 | 10.1016/j.bmcl.2008.08.089 | Calpain-1 catalytic subunit | 1 |
| 18789863 | 10.1016/j.bmcl.2008.08.089 | Calpain-2 catalytic subunit | 1 |
| 18789863 | 10.1016/j.bmcl.2008.08.089 | Cynomolgus monkey | 1 |
Data from ChEMBL 36 via Core Engine