Compound Detail
CHEMBL3422108
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CC(C)CNCc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C3CCN(C(C)C)C3)c12
Basic Information
| ChEMBL ID | CHEMBL3422108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBAWVRYWKTVMEZ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.9
MW (Da)
6.80
ALogP
6
HBA
2
HBD
77.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.29
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL6040 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 11.0 | nM | 7.96 | Inhibition of HCV genotype 1b BK NS5B expressed in Escherichia coli BL21 (DE3) a... | 25768704 |
| Hepatitis C virus | EC50 | = | 510.0 | nM | 6.29 | Antiviral activity against HCV genotype 1b Con1 infected in human HuH7 cells ass... | 25768704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25768704 | 10.1016/j.ejmech.2015.03.012 | Genome polyprotein | 1 |
| 25768704 | 10.1016/j.ejmech.2015.03.012 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine