Compound Detail
CHEMBL5193379
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COc1cc2c(cc1OC[C@@H]1CCCO1)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
Basic Information
| ChEMBL ID | CHEMBL5193379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDEJNWZHQGXKGA-YJBOKZPZSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.53
ALogP
6
HBA
1
HBD
87.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.22
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 9.22 | 8.7867 | 0.6 | 3 |
| Hepatitis B virus CHEMBL613497 | IC50 | 9.22 | 9.22 | 0.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 0.6 | nM | 9.22 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | IC50 | = | 0.6 | nM | 9.22 | Antiviral activity against Hepatitis B virus assessed as inhibition of HbsAg lev... | 38458109 |
| Hepatitis B virus | IC50 | = | 0.6 | nM | 9.22 | Antiviral activity against Hepatitis B virus assessed as inhibition of HbeAg lev... | 38458109 |
| Hepatitis B virus | IC50 | = | 0.6 | nM | 9.22 | Antiviral activity against Hepatitis B virus assessed as inhibition of HBV DNA p... | 38458109 |
| Hepatitis B virus | EC50 | = | 1.6 | nM | 8.8 | Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... | 35700597 |
| Hepatitis B virus | EC50 | = | 4.6 | nM | 8.34 | 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 |
| 38458109 | 10.1016/j.ejmech.2024.116280 | Hepatitis B virus | 3 |
| 35700597 | 10.1016/j.ejmech.2022.114518 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine