Compound Detail
CHEMBL4079561
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Basic Information
| ChEMBL ID | CHEMBL4079561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLJOMZUCFFRBLV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
2.56
ALogP
8
HBA
1
HBD
81.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.82
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Core antigen CHEMBL1075091 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 15.0 | nM | 7.82 | Antiviral activity against HBV infected in human HepG2.2.15 replicon cells asses... | 29381358 |
| Core antigen | EC50 | = | 20.0 | nM | 7.7 | Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cell... | 28082068 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by... | 29381358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29381358 | 10.1021/acs.jmedchem.7b01914 | Hepatitis B virus | 1 |
| 28082068 | 10.1016/j.bmc.2016.12.017 | Core antigen | 1 |
Data from ChEMBL 36 via Core Engine