Compound Detail
CHEMBL25945
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CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL25945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVHCMLGJWJHPGH-SFTDATJTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.80
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen A CHEMBL3314 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen A | Ki | = | 60.0 | nM | 7.22 | Inhibition of alpha-chymotrypsin | 2296008 |
| Unchecked | Ki | = | 600.0 | nM | 6.22 | Inhibition of Calpain | 2296008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296008 | 10.1021/jm00163a002 | Unchecked | 1 |
| 2296008 | 10.1021/jm00163a002 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine