Compound Detail
CHEMBL109601
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CCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL109601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTCBHOFUKJGZBF-UXMRNZNESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.16
ALogP
5
HBA
2
HBD
108.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen B CHEMBL3063 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Cathepsin G CHEMBL4071 | IC50 | 4.08 | 4.08 | 83000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen B | IC50 | = | 27000.0 | nM | 4.57 | In vitro inhibition of bovine alpha chymotrypsin. | 9925737 |
| Cathepsin G | IC50 | = | 83000.0 | nM | 4.08 | Compound was tested by chromogenic assay for the inhibition of serine proteases ... | 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 | Chymase | 1 |
| 9925737 | 10.1021/jm980562h | Cathepsin G | 1 |
| 9925737 | 10.1021/jm980562h | Chymotrypsin-like elastase family member 2A | 1 |
| 9925737 | 10.1021/jm980562h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine