Compound Detail
CHEMBL4098643
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CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
Basic Information
| ChEMBL ID | CHEMBL4098643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTCDHBMCIQJLRL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.79
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.75
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.75 | 7.185 | 18.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 18.0 | nM | 7.75 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells after 3 ... | 28430437 |
| Unchecked | IC50 | = | 41.0 | nM | 7.39 | Inhibition of HCV genotype 1b NS5B replicase expressed in Escherichia coli BL21(... | 28430437 |
| Hepatitis C virus | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against HCV genotype 1a infected in human HuH7 cells after 3 ... | 28430437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Hepatitis C virus | 2 |
| 28430437 | 10.1021/acs.jmedchem.7b00328 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine