Compound Detail
CHEMBL1683947
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COc1ccc2c(c1)C(=O)C(O)=C(C1=C(C3=C(O)C(=O)c4cc(OC)ccc4C3=O)C(=O)c3c(ccc4c3CCC(C)(C)O4)C1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL1683947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXJRDCDDNOYOSI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
646.6
MW (Da)
5.27
ALogP
11
HBA
2
HBD
170.6
PSA (Ų)
0.38
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 660.0 | nM | 6.18 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 21333535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21333535 | 10.1016/j.bmcl.2011.01.109 | Hepatitis B virus | 1 |
| 21333535 | 10.1016/j.bmcl.2011.01.109 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine