Compound Detail
CHEMBL4441238
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COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
Basic Information
| ChEMBL ID | CHEMBL4441238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGOTYTQLPLGHOO-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
4.36
ALogP
9
HBA
3
HBD
149.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
EC50 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Genome polyprotein CHEMBL5536 | IC50 | 8.0 | 7.8767 | 9.9 | 3 |
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 7.59 | 7.095 | 25.7 | 2 |
| Genome polyprotein CHEMBL3707464 | IC50 | 6.74 | 6.74 | 180.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 0.4 | nM | 9.4 | Antiviral activity against HCV assessed as inhibition of viral RNA replication i... | 27520942 |
| Genome polyprotein | IC50 | = | 9.9 | nM | 8.0 | Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase | 27520942 |
| Genome polyprotein | IC50 | = | 12.7 | nM | 7.9 | Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase | 27520942 |
| Genome polyprotein | IC50 | = | 18.5 | nM | 7.73 | Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase | 27520942 |
| RNA-directed RNA polymerase | IC50 | = | 25.7 | nM | 7.59 | Inhibition of HCV genotype 4a1 NS5B RNA dependent RNA polymerase | 27520942 |
| Genome polyprotein | IC50 | = | 180.9 | nM | 6.74 | Inhibition of HCV genotype 3a NZL1 NS5B RNA dependent RNA polymerase | 27520942 |
| RNA-directed RNA polymerase | IC50 | = | 253.8 | nM | 6.6 | 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 | 4 |
| 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