Compound Detail
CHEMBL5187374
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COc1ccc2c(c1)OC(COc1cc3c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C3)CO2
Basic Information
| ChEMBL ID | CHEMBL5187374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKLASZXQLXSDEG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.20
ALogP
8
HBA
1
HBD
105.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | IC50 | 8.77 | 8.43 | 1.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | IC50 | = | 1.7 | nM | 8.77 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | IC50 | = | 8.1 | nM | 8.09 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35700597 | 10.1016/j.ejmech.2022.114518 | Hepatitis B virus | 3 |
| 35700597 | 10.1016/j.ejmech.2022.114518 | HepG2 2.2.15 | 1 |
Data from ChEMBL 36 via Core Engine