Compound Detail
CHEMBL5661875
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Basic Information
| ChEMBL ID | CHEMBL5661875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBJUKAOCZPVHJY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
4.96
ALogP
3
HBA
0
HBD
61.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... | 26083237 |
| Cytochrome P450 3A4 | IC50 | = | 9000.0 | nM | 5.05 | 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 3A4 | 1 |
Data from ChEMBL 36 via Core Engine