Compound Detail
CHEMBL224272
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O=C(N[C@@H](Cc1ccc(O)cc1)c1cscn1)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL224272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXLLGUUTLDYNSS-DEOSSOPVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.68
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.37
IC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 4300.0 | nM | 5.37 | Inhibition of subgenomic HCV RNA replication in Huh7 cells by cell-based replico... | 15615537 |
| Unchecked | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of HCV NS5B polymerase | 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