Compound Detail
CHEMBL4098752
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CC(C)(CO)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(Cl)[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL4098752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVNGSOYNBKTUIX-QFDWMXEGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.9
MW (Da)
1.25
ALogP
11
HBA
2
HBD
146.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.61 | 6.61 | 248.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 248.0 | nM | 6.61 | Antiviral activity against HCV genotype 1b Con1 expressing NS3 protease infected... | 28835346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Liver | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Hepatitis C virus | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Unchecked | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine