Compound Detail
CHEMBL4161293
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CC(C)(O)CCCC1(C)CCc2c(cc3c(c2O)C(=O)[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)O1
Basic Information
| ChEMBL ID | CHEMBL4161293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMDAPSLOCAIMAG-YGHPRADISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.51
ALogP
8
HBA
5
HBD
136.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 35600.0 | nM | 4.45 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measu... | 28968119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28968119 | 10.1021/acs.jnatprod.7b00325 | Neutrophil elastase | 2 |
| 28968119 | 10.1021/acs.jnatprod.7b00325 | A549 | 2 |
Data from ChEMBL 36 via Core Engine