Compound Detail
CHEMBL4577679
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CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Br)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL4577679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFPZNIUENSYEET-WMZOPIPTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.4
MW (Da)
2.74
ALogP
9
HBA
2
HBD
113.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Core antigen CHEMBL1075091 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Core antigen | EC50 | = | 3.0 | nM | 8.52 | Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as redu... | 31689116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31689116 | 10.1021/acs.jmedchem.9b01421 | Unchecked | 2 |
| 31689116 | 10.1021/acs.jmedchem.9b01421 | Core antigen | 1 |
Data from ChEMBL 36 via Core Engine