Compound Detail
CHEMBL245328
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O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2cc(N4CCCC4=O)ccc2N2CCOCC2)ccc1-3
Basic Information
| ChEMBL ID | CHEMBL245328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLMKZPVITPSVKD-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
635.8
MW (Da)
6.99
ALogP
7
HBA
1
HBD
93.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.12
IC50 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.12 | 8.12 | 7.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.2 | nM | 8.14 | Inhibition of HCV NS5B polymerase | 17383878 |
| Nonstructural protein 5A | IC50 | = | 7.2 | nM | 8.14 | Binding affinity to HCV NS5A polymerase | 30639895 |
| Hepatitis C virus | EC50 | = | 7.6 | nM | 8.12 | Antiviral activity against HCV in Huh-5-2 cells by replicon assay | 17383878 |
| Hepatitis C virus | EC50 | = | 7.6 | nM | 8.12 | Antiviral activity against HCV | 30639895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17383878 | 10.1016/j.bmcl.2007.03.027 | Unchecked | 2 |
| 17383878 | 10.1016/j.bmcl.2007.03.027 | Hepatitis C virus | 1 |
| 17383878 | 10.1016/j.bmcl.2007.03.027 | Huh-5-2 | 1 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Hepatitis C virus | 1 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Nonstructural protein 5A | 1 |
Data from ChEMBL 36 via Core Engine