Compound Detail
CHEMBL109852
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CC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL109852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRFKDHIVWIZNIG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
4.65
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| Chymotrypsin-C CHEMBL2386 | Ki | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 79.0 | nM | 7.1 | Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme | 7932558 |
| Chymotrypsin-C | Ki | = | 9600.0 | nM | 5.02 | Tested for inhibitory activity against bovine pancreatic chymotrypsinogen | 7932558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932558 | 10.1021/jm00046a015 | Neutrophil elastase | 1 |
| 7932558 | 10.1021/jm00046a015 | Chymotrypsin-C | 1 |
| 7932558 | 10.1021/jm00046a015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine