Compound Detail
CHEMBL109488
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CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)NCCN3CCOCC3)c1Cl)S2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL109488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPSHVUWLOJPAAX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
3.36
ALogP
7
HBA
1
HBD
105.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.46 | 8.46 | 3.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 3.5 | nM | 8.46 | Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00028-R | Neutrophil elastase | 2 |
Data from ChEMBL 36 via Core Engine