Compound Detail
CHEMBL222143
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CN(C)c1nc([C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cs1
Basic Information
| ChEMBL ID | CHEMBL222143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNMSGHDBJPSMSD-MHZLTWQESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
7.22
ALogP
8
HBA
3
HBD
112.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.43
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of HCV NS5B polymerase | 15615537 |
| Hepatitis C virus | EC50 | = | 3700.0 | nM | 5.43 | Inhibition of subgenomic HCV RNA replication in Huh7 cells by cell-based replico... | 15615537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615537 | 10.1021/jm040134d | Unchecked | 3 |
| 15615537 | 10.1021/jm040134d | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine