Compound Detail
CHEMBL5661854
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CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL5661854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYNQZTNUIPOJBV-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.4
MW (Da)
4.70
ALogP
7
HBA
1
HBD
115.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substr... | 26083237 |
| Neutrophil elastase | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... | 26083237 |
| Cytochrome P450 2C9 | IC50 | = | 8000.0 | nM | 5.1 | 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 |
Data from ChEMBL 36 via Core Engine