Compound Detail
CHEMBL4218326
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CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc(C)c(C=O)c2O3)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4218326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBXHPZZOVLNOBW-YGBZGYNCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
4.99
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 12400.0 | nM | 4.91 | Antiviral activity against VSV-G pseudotyped Influenza A virus infected in human... | 28530828 |
| Human immunodeficiency virus 1 | IC50 | = | 15600.0 | nM | 4.81 | Antiviral activity against VSV-G pseudotyped HIV1 infected in human SupT1 cells ... | 28530828 |
| HepG2 | IC50 | = | 24700.0 | nM | 4.61 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 28530828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28530828 | 10.1021/acs.jnatprod.7b00014 | Human immunodeficiency virus 1 | 1 |
| 28530828 | 10.1021/acs.jnatprod.7b00014 | Influenza A virus | 1 |
| 28530828 | 10.1021/acs.jnatprod.7b00014 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine