Compound Detail
CHEMBL2024623
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL2024623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEWPUNCHXYWCKF-AWTOMRQRSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.8
MW (Da)
7.76
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | IC50 | 4.43 | 4.375 | 37030.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | IC50 | = | 37030.0 | nM | 4.43 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 22520261 |
| Hepatitis B virus | IC50 | = | 48220.0 | nM | 4.32 | 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