Compound Detail
CHEMBL4104891
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CCOC(=O)C1=C(CN2CC(C)(C)OCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
Basic Information
| ChEMBL ID | CHEMBL4104891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUYCYUFNABDHQB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
581.5
MW (Da)
3.52
ALogP
9
HBA
2
HBD
113.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 5.41 | 5.41 | 3924.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 3924.0 | nM | 5.41 | Antiviral activity against HBV infected in human HepG2.2.15 replicon cells asses... | 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 |
Data from ChEMBL 36 via Core Engine