Compound Detail
CHEMBL127780
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CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(CO)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL127780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHNJKHKESWEGBS-ASVWTAOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
766.3
MW (Da)
3.86
ALogP
10
HBA
4
HBD
205.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 9.18 | 9.18 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.66 | nM | 9.18 | Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic su... | 7562931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562931 | 10.1021/jm00020a011 | Neutrophil elastase | 3 |
| 7562931 | 10.1021/jm00020a011 | ADMET | 1 |
| 7562931 | 10.1021/jm00020a011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine