Compound Detail
CHEMBL2058177
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CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2058177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLSIFOJPWJBRFH-GWNOIRNCSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
2.64
ALogP
8
HBA
3
HBD
115.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
EC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eukaryotic initiation factor 4A-I CHEMBL2052028 | IC50 | 9.3 | 8.5 | 0.5 | 2 |
| BJAB CHEMBL613536 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Hepatitis E virus CHEMBL5465478 | EC50 | 8.43 | 8.32 | 3.7 | 2 |
| NIH3T3 CHEMBL614822 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eukaryotic initiation factor 4A-I | IC50 | = | 0.5 | nM | 9.3 | Inhibition of eIF4A1-mediated protein synthesis in human BJAB cells assessed as ... | 22128783 |
| BJAB | IC50 | = | 1.5 | nM | 8.82 | Cytotoxicity against human BJAB cells after 72 hrs by PI-staining based flow cyt... | 22128783 |
| SARS-CoV-2 | EC50 | = | 1.82 | nM | 8.74 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 38160620 |
| Hepatitis E virus | EC50 | = | 3.7 | nM | 8.43 | Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... | 38127656 |
| Hepatitis E virus | EC50 | = | 6.1 | nM | 8.21 | Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... | 38127656 |
| NIH3T3 | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability... | 33592144 |
| Eukaryotic initiation factor 4A-I | IC50 | = | 20.0 | nM | 7.7 | Inhibition of eIF4A1-mediated protein synthesis in human BJAB cells assessed as ... | 22128783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22128783 | 10.1021/jm201263k | Eukaryotic initiation factor 4A-I | 6 |
| 22128783 | 10.1021/jm201263k | Mus musculus | 4 |
| 38127656 | 10.1021/acs.jmedchem.3c01357 | Hepatitis E virus | 4 |
| 22128783 | 10.1021/jm201263k | No relevant target | 3 |
| 22128783 | 10.1021/jm201263k | ADMET | 3 |
| 22128783 | 10.1021/jm201263k | Plasma | 2 |
| 38127656 | 10.1021/acs.jmedchem.3c01357 | HepG2 | 2 |
| 38127656 | 10.1021/acs.jmedchem.3c01357 | ADMET | 2 |
| 22128783 | 10.1021/jm201263k | BJAB | 1 |
| 22128783 | 10.1021/jm201263k | Unchecked | 1 |
| 22128783 | 10.1021/jm201263k | Liver microsomes | 1 |
| 22128783 | 10.1021/jm201263k | Liver | 1 |
| 33592144 | 10.1021/acs.jmedchem.0c01746 | NIH3T3 | 1 |
| 38160620 | 10.1016/j.ejmech.2023.116069 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine