Compound Detail
CHEMBL2031684
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CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2cnc3c(=O)[nH]c(N)nn23)[C@](C)(O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2031684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMFLDCOKSOTQIU-LQIAVNJRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
665.7
MW (Da)
2.32
ALogP
16
HBA
4
HBD
217.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 5.02 | 5.02 | 9540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 9540.0 | nM | 5.02 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed... | 22578461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22578461 | 10.1016/j.bmcl.2012.04.065 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine