Compound Detail
CHEMBL5661856
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Basic Information
| ChEMBL ID | CHEMBL5661856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWMSYLKNFJGSIG-GOSISDBHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
4.65
ALogP
3
HBA
1
HBD
79.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.99 | 5.99 | 1018.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 4.7 | nM | 8.33 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... | 26083237 |
| Unchecked | IC50 | = | 1018.0 | nM | 5.99 | Inhibition of rat neutrophil elastase using MeOSuc-AAPV-MCA as substrate measure... | 26083237 |
| Cytochrome P450 2C9 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of CYP2C9 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 |
| 26083237 | 10.1002/cmdc.201500131 | Unchecked | 1 |
| 26083237 | 10.1002/cmdc.201500131 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine