Compound Detail
CHEMBL4593826
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COP(=O)(Nc1nc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
Basic Information
| ChEMBL ID | CHEMBL4593826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFGKBMKFQCQTCD-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
4.99
ALogP
9
HBA
3
HBD
144.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
EC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| Genome polyprotein CHEMBL5536 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 7.29 | 6.88 | 51.7 | 2 |
| Genome polyprotein CHEMBL3707464 | IC50 | 6.8 | 6.8 | 160.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.8 | nM | 9.1 | Antiviral activity against HCV assessed as inhibition of viral RNA replication i... | 27520942 |
| Genome polyprotein | IC50 | = | 18.0 | nM | 7.75 | Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase | 27520942 |
| RNA-directed RNA polymerase | IC50 | = | 51.7 | nM | 7.29 | Inhibition of HCV genotype 4a1 NS5B RNA dependent RNA polymerase | 27520942 |
| Genome polyprotein | IC50 | = | 160.1 | nM | 6.8 | Inhibition of HCV genotype 3a NZL1 NS5B RNA dependent RNA polymerase | 27520942 |
| RNA-directed RNA polymerase | IC50 | = | 336.6 | nM | 6.47 | Inhibition of HCV genotype 2a JFH NS5B RNA dependent RNA polymerase | 27520942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27520942 | 10.1016/j.bmcl.2016.01.042 | Genome polyprotein | 2 |
| 27520942 | 10.1016/j.bmcl.2016.01.042 | RNA-directed RNA polymerase | 2 |
| 27520942 | 10.1016/j.bmcl.2016.01.042 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine