Compound Detail
CHEMBL2347323
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2347323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOMUFKSOCOPXAG-GJZGRUSLSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
490.4
MW (Da)
4.83
ALogP
5
HBA
2
HBD
136.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.82
EC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.15 | 9.15 | 0.7 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.3 | 4.3 | 50500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.3 | 4.3 | 50500.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.09 | 4.09 | 80900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.7 | nM | 9.15 | Antiviral activity against HCV 1b infected in human HuH7 cells by in vitro repli... | 23466233 |
| Hepatitis C virus | EC50 | = | 0.7 | nM | 9.15 | Antiviral activity against HCV genotype 1b expressing NS5A L31F mutant assessed ... | 25365735 |
| Cytochrome P450 3A4 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human CYP3A4 | 23466233 |
| Cytochrome P450 2C9 | IC50 | = | 50500.0 | nM | 4.3 | Inhibition of human CYP2C9 | 23466233 |
| Cytochrome P450 2D6 | IC50 | = | 50500.0 | nM | 4.3 | Inhibition of human CYP2D6 | 23466233 |
| Cytochrome P450 1A2 | IC50 | = | 80900.0 | nM | 4.09 | Inhibition of human CYP1A2 | 23466233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Unchecked | 3 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Hepatitis C virus | 2 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Cytochrome P450 2C9 | 2 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Cytochrome P450 2D6 | 2 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Cytochrome P450 3A4 | 2 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Cytochrome P450 1A2 | 2 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Huh-7 | 1 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | CCRF-CEM | 1 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | Vero | 1 |
| 23466233 | 10.1016/j.bmcl.2013.02.023 | PBMC | 1 |
| 25365735 | 10.1021/jm501291c | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine