Compound Detail
CHEMBL2022398
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCC(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2022398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHPORMBDSQMMTP-LGOAMUIGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.8
MW (Da)
6.18
ALogP
4
HBA
2
HBD
89.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | IC50 | 4.19 | 4.19 | 64910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | IC50 | = | 64910.0 | nM | 4.19 | 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