Compound Detail
CHEMBL36969
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL36969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYDQGTWJPADAKS-SVBPBHIXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.52
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.16 | 8.16 | 7.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL2382 | IC50 | 7.1 | 7.1 | 79.6 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.08 | 6.08 | 836.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.96 | nM | 8.16 | Compound was tested for its inhibitory activity against cathepsin L | - |
| Calpain-2 catalytic subunit | IC50 | = | 79.6 | nM | 7.1 | Compound was tested for its inhibitory activity against calpain 2 | - |
| Cathepsin B | IC50 | = | 836.0 | nM | 6.08 | Compound was tested for its inhibitory activity against cathepsin B | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00236-M | Cathepsin B | 2 |
| - | 10.1016/0960-894X(95)00236-M | Calpain-2 catalytic subunit | 1 |
| - | 10.1016/0960-894X(95)00236-M | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine