Compound Detail
CHEMBL109291
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CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CC)NC(=O)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL109291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNAWYXDPFBBVHS-HMTLIYDFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.38
ALogP
5
HBA
2
HBD
108.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen B CHEMBL3063 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | IC50 | = | 3400.0 | nM | 5.47 | In vitro inhibition of bovine alpha chymotrypsin. | 9925737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9925737 | 10.1021/jm980562h | Chymotrypsinogen B | 1 |
| 9925737 | 10.1021/jm980562h | Trypsin II | 1 |
| 9925737 | 10.1021/jm980562h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine