Compound Detail
CHEMBL402906
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COCN(c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL402906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPCLGLHETGDCKN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
2.65
ALogP
11
HBA
2
HBD
160.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.38
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 250.0 | nM | 6.6 | Inhibition of HCV 1b NS5B RNA polymerase | 18457949 |
| Hepatitis C virus | EC50 | = | 420.0 | nM | 6.38 | Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... | 18457949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Hepatitis C virus | 2 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | ADMET | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Liver microsomes | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine