Compound Detail
CHEMBL5428559
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CCOC(=O)c1c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C)c3)C2)c(C)n(CC(F)(F)F)c1C
Basic Information
| ChEMBL ID | CHEMBL5428559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQSAZRPEGPROCC-KRWDZBQOSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
4.33
ALogP
6
HBA
1
HBD
97.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 8.51 | 7.2629 | 3.1 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 3.1 | nM | 8.51 | Antiviral activity against wild type HBV infected in human HepG2 cells assessed ... | 36709646 |
| Hepatitis B virus | EC50 | = | 7.2 | nM | 8.14 | Antiviral activity against ETV-resistant HBV infected in human HepG2 cells asses... | 36709646 |
| Hepatitis B virus | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against HBV infected in human HePAD38 cells assessed as reduc... | 36709646 |
| Hepatitis B virus | EC50 | = | 120.0 | nM | 6.92 | Antiviral activity against HBV genotype B infected in human HepG2 cells assessed... | 36709646 |
| Hepatitis B virus | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against HBV genotype A infected in human HepG2 cells assessed... | 36709646 |
| Hepatitis B virus | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity against HBV genotype C infected in human HepG2 cells assessed... | 36709646 |
| Hepatitis B virus | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against HBV genotype D infected in human HepG2 cells assessed... | 36709646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36709646 | 10.1016/j.ejmech.2023.115141 | Hepatitis B virus | 34 |
| 36709646 | 10.1016/j.ejmech.2023.115141 | ADMET | 7 |
| 36709646 | 10.1016/j.ejmech.2023.115141 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine