Compound Detail
CHEMBL111705
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CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
Basic Information
| ChEMBL ID | CHEMBL111705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YELJXTHRNWGABT-QBHOUYDASA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
5.33
ALogP
5
HBA
2
HBD
108.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.11
Ki 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen A CHEMBL3314 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Cathepsin G CHEMBL4071 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Chymotrypsinogen B CHEMBL3063 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Chymase CHEMBL4068 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Chymotrypsin-like elastase family member 2A CHEMBL2407 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen A | Ki | = | 70.0 | nM | 7.16 | Compound was evaluated for inactivation of bovine alpha-Chymotrypsin Kinetic con... | 9925737 |
| Cathepsin G | IC50 | = | 77.0 | nM | 7.11 | Compound was tested by chromogenic assay for the inhibition of serine proteases ... | 9925737 |
| Chymotrypsinogen B | IC50 | = | 86.0 | nM | 7.07 | In vitro inhibition of bovine alpha chymotrypsin. | 9925737 |
| Chymase | IC50 | = | 150.0 | nM | 6.82 | Compound was tested by chromogenic assay for the inhibition of human Serine prot... | 9925737 |
| Chymotrypsin-like elastase family member 2A | IC50 | = | 200.0 | nM | 6.7 | Compound was tested by chromogenic assay for the inhibition of serine proteases ... | 9925737 |
| Serine protease 1 | IC50 | = | 6700.0 | nM | 5.17 | 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 A | 2 |
| 9925737 | 10.1021/jm980562h | Chymotrypsinogen B | 1 |
| 9925737 | 10.1021/jm980562h | Serine protease 1 | 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 |
| 9925737 | 10.1021/jm980562h | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine