Compound Detail
CHEMBL399631
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CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O
Basic Information
| ChEMBL ID | CHEMBL399631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTKMTDWQRLTCGR-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
2.15
ALogP
10
HBA
3
HBD
166.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
EC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.16 | 7.16 | 70.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.4 | 6.3967 | 400.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3833 | hr | Homo sapiens |
| T1/2 | 0.3833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 70.0 | nM | 7.16 | Inhibition of HCV 1b NS5B RNA polymerase | 18226901 |
| Hepatitis C virus | IC50 | = | 70.0 | nM | 7.16 | Inhibition of HCV 1b NS5B polymerase | 18242088 |
| Hepatitis C virus | IC50 | = | 70.0 | nM | 7.16 | Inhibition of HCV 1b NS5B RNA polymerase | 18457949 |
| Unchecked | IC50 | = | 340.0 | nM | 6.47 | Inhibition of HCV 1a NS5B RNA polymerase | 18226901 |
| Unchecked | IC50 | = | 340.0 | nM | 6.47 | Inhibition of HCV 1a NS5B RNA polymerase | 18457949 |
| Hepatitis C virus | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against HCV 1b by cell based replicon assay | 18226901 |
| Hepatitis C virus | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... | 18457949 |
| Hepatitis C virus | EC50 | = | 410.0 | nM | 6.39 | Antiviral activity against HCV 1b in Huh7/C24 cells after 72 hrs by replicon ass... | 18242088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18242088 | 10.1016/j.bmcl.2008.01.007 | Hepatitis C virus | 3 |
| 18226901 | 10.1016/j.bmcl.2008.01.005 | Hepatitis C virus | 2 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Hepatitis C virus | 2 |
| 18226901 | 10.1016/j.bmcl.2008.01.005 | Unchecked | 1 |
| 18226901 | 10.1016/j.bmcl.2008.01.005 | Liver microsomes | 1 |
| 18242088 | 10.1016/j.bmcl.2008.01.007 | ADMET | 1 |
| 18242088 | 10.1016/j.bmcl.2008.01.007 | Liver microsomes | 1 |
| 18457949 | 10.1016/j.bmcl.2008.02.072 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine