Compound Detail
CHEMBL3398164
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Basic Information
| ChEMBL ID | CHEMBL3398164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDFVFAFYMOXYNX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
2.16
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Myeloblastin CHEMBL3900 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 50.0 | nM | 7.3 | Inhibition of elastase release in fMLF/CB-induced human neutrophils preincubated... | 25650311 |
| Neutrophil elastase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometr... | 25650311 |
| Myeloblastin | IC50 | = | 310.0 | nM | 6.51 | Inhibition of Pr3 (unknown origin) using t-butyloxycarbonyl-Ala-Ala-Nva-thiobenz... | 25650311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25650311 | 10.1016/j.bmc.2014.12.056 | Neutrophil | 2 |
| 25650311 | 10.1016/j.bmc.2014.12.056 | Neutrophil elastase | 1 |
| 25650311 | 10.1016/j.bmc.2014.12.056 | Myeloblastin | 1 |
| 25650311 | 10.1016/j.bmc.2014.12.056 | Cathepsin G | 1 |
Data from ChEMBL 36 via Core Engine