Compound Detail
CHEMBL5661868
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CCN(CC)CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)[C@H]1c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL5661868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRNXMMDVETZHML-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.77
ALogP
4
HBA
0
HBD
67.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... | 26083237 |
| Unchecked | IC50 | = | 49.0 | nM | 7.31 | Inhibition of rat neutrophil elastase using MeOSuc-AAPV-MCA as substrate measure... | 26083237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26083237 | 10.1002/cmdc.201500131 | Neutrophil elastase | 1 |
| 26083237 | 10.1002/cmdc.201500131 | Cytochrome P450 2C9 | 1 |
| 26083237 | 10.1002/cmdc.201500131 | Cytochrome P450 3A4 | 1 |
| 26083237 | 10.1002/cmdc.201500131 | ADMET | 1 |
| 26083237 | 10.1002/cmdc.201500131 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine