Compound Detail
CHEMBL4527971
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COP(=O)(Nc1cc(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
Basic Information
| ChEMBL ID | CHEMBL4527971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKKFNFXPTQSCSM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
5.91
ALogP
8
HBA
3
HBD
131.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.29
EC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Genome polyprotein CHEMBL3638332 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Genome polyprotein CHEMBL5536 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.5 | nM | 9.3 | Antiviral activity against HCV assessed as inhibition of viral RNA replication i... | 27520942 |
| Genome polyprotein | IC50 | = | 5.1 | nM | 8.29 | Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase | 27520942 |
| Genome polyprotein | IC50 | = | 9.0 | nM | 8.05 | Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase | 27520942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27520942 | 10.1016/j.bmcl.2016.01.042 | Genome polyprotein | 3 |
| 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