Compound Detail
CHEMBL169076
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CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2n1C
Basic Information
| ChEMBL ID | CHEMBL169076 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SEHMFEUDEDXIBO-GSDHBNRESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
3.84
ALogP
7
HBA
2
HBD
122.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 4.92 | 4.92 | 12000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 12000.0 | nM | 4.92 | In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed h... | 7837243 |
| Neutrophil elastase | Ki | = | 12000.0 | nM | 4.92 | Inhibition of human neutrophil elastase | 18053726 |
| Neutrophil elastase | Ki | = | 12000.0 | nM | 4.92 | Inhibition of human neutrophil elastase | 21413808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7837243 | 10.1021/jm00001a013 | Neutrophil elastase | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Neutrophil elastase | 1 |
| 21413808 | 10.1021/jm1013693 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine