Compound Detail
CHEMBL260084
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CCC(C)(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O
Basic Information
| ChEMBL ID | CHEMBL260084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDPIHNUXRQOIJM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
2.62
ALogP
9
HBA
3
HBD
159.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 180.0 | nM | 6.75 | Inhibition of HCV 1b NS5B RNA polymerase | 18457949 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HCV 1a NS5B RNA polymerase | 18457949 |
| Hepatitis C virus | EC50 | = | 800.0 | nM | 6.1 | 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