Compound Detail
CHEMBL2023712
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@H]4O[C@]45[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@@]5(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2023712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWWDETVEIFAIKK-RMKOJMCOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.44
ALogP
3
HBA
2
HBD
70.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | IC50 | 4.74 | 4.55 | 18370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | IC50 | = | 18370.0 | nM | 4.74 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 22520261 |
| Hepatitis B virus | IC50 | = | 43310.0 | nM | 4.36 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 22520261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22520261 | 10.1016/j.bmcl.2012.03.081 | Hepatitis B virus | 3 |
| 22520261 | 10.1016/j.bmcl.2012.03.081 | Unchecked | 3 |
| 22520261 | 10.1016/j.bmcl.2012.03.081 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine