Compound Detail
CHEMBL5661905
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CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)C1c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL5661905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQFZOZQVKJGHCI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
4.78
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... | 26083237 |
| Cytochrome P450 2C9 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substr... | 26083237 |
| Cytochrome P450 3A4 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substr... | 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 |
Data from ChEMBL 36 via Core Engine