Compound Detail
CHEMBL2347337
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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(CO)cc3)cc2)[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2347337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUTURIRJHQDRSI-ZEQRLZLVSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
4.28
ALogP
5
HBA
3
HBD
107.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.16
EC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.51 | 4.51 | 31200.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.25 | 4.25 | 56700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against HCV 1b infected in human HuH7 cells by in vitro repli... | 23466233 |
| Cytochrome P450 3A4 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of human CYP3A4 | 23466233 |
| Cytochrome P450 2C9 | IC50 | = | 31200.0 | nM | 4.51 | Inhibition of human CYP2C9 | 23466233 |
| Cytochrome P450 1A2 | IC50 | = | 56700.0 | nM | 4.25 | Inhibition of human CYP1A2 | 23466233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine