Compound Detail
CHEMBL318394
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Nc1nc(Sc2ccc(Cl)cc2)c2ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c2n1
Basic Information
| ChEMBL ID | CHEMBL318394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKNFKJVOVHVDOW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.9
MW (Da)
5.54
ALogP
10
HBA
1
HBD
114.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Hepatitis B virus CHEMBL613497 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 1 | IC50 | = | 120.0 | nM | 6.92 | Concentration required to inhibit 50% of cytoplasmic HBV-DNA synthesis | 12086499 |
| Hepatitis B virus | IC50 | = | 120.0 | nM | 6.92 | Antiviral activity against Hepatitis B virus | 19112024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12086499 | 10.1021/jm020036x | Human alphaherpesvirus 1 | 1 |
| 12086499 | 10.1021/jm020036x | NON-PROTEIN TARGET | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Hepatitis B virus | 1 |
Data from ChEMBL 36 via Core Engine