Compound Detail
CHEMBL594318
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Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)c3cscn3)cc21
Basic Information
| ChEMBL ID | CHEMBL594318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQKFQZKTTJIWOG-NDEPHWFRSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
7.84
ALogP
6
HBA
3
HBD
96.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 7.3 | 7.3 | 50.0 | 2 |
| Hepatitis C virus CHEMBL379 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against Hepatitis C virus subtype 1b by cell-based replicon a... | 19945870 |
| Hepatitis C virus | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against Hepatitis C virus subtype 1b infected in human Huh7 c... | 20074949 |
| Hepatitis C virus | IC50 | = | 100.0 | nM | 7.0 | Inhibition of N-terminal hexahistidine tagged HCV 1b NS5B polymerase expressed i... | 19945870 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of histidine-tagged HCV NS5Bdelta21 by scintillation proximity assay | 20074949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19945870 | 10.1016/j.bmcl.2009.10.136 | Hepatitis C virus | 2 |
| 20074949 | 10.1016/j.bmcl.2009.12.101 | Unchecked | 1 |
| 20074949 | 10.1016/j.bmcl.2009.12.101 | Hepatitis C virus | 1 |
| 20074949 | 10.1016/j.bmcl.2009.12.101 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine