Compound Detail
CHEMBL5169583
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COc1cc2c(cc1OCc1ccc3c(c1)OCO3)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
Basic Information
| ChEMBL ID | CHEMBL5169583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEYNOCIIJKECAV-IBGZPJMESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
4.28
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 9.1 | 8.18 | 0.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 0.8 | nM | 9.1 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | EC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | EC50 | = | 190.8 | nM | 6.72 | 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 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine