Compound Detail
CHEMBL590851
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O=C(O)/C=C/c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL590851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPDLGVZOTGAFKY-MDWZMJQESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.27
ALogP
6
HBA
3
HBD
126.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.39
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 4.39 | 4.39 | 41000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 280.0 | nM | 6.55 | Inhibition of N-terminal hexahistidine tagged HCV 1b NS5B polymerase expressed i... | 19945870 |
| Unchecked | IC50 | = | 280.0 | nM | 6.55 | Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase | 22516671 |
| Hepatitis C virus | EC50 | = | 41000.0 | nM | 4.39 | Antiviral activity against Hepatitis C virus subtype 1b by cell-based replicon a... | 19945870 |
| Hepatitis C virus | EC50 | = | 41000.0 | nM | 4.39 | Antiviral activity against Hepatitis C virus assessed as inhibition of viral rep... | 22516671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Hepatitis C virus | 2 |
| 22516671 | 10.1016/j.bmc.2012.03.049 | Unchecked | 1 |
| 22516671 | 10.1016/j.bmc.2012.03.049 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine