Compound Detail
CHEMBL2170556
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COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(C#N)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2170556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRACOSLBAUYQOQ-GWNOIRNCSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
3.00
ALogP
8
HBA
2
HBD
118.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eukaryotic initiation factor 4A-I CHEMBL2052028 | EC50 | 9.05 | 8.435 | 0.9 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Homo sapiens |
| T1/2 | 1.533 | hr | Mus musculus |
| T1/2 | 1.25 | hr | Mus musculus |
| T1/2 | 0.5333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eukaryotic initiation factor 4A-I | EC50 | = | 0.9 | nM | 9.05 | Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-lu... | 23025805 |
| MDA-MB-231 | EC50 | = | 1.8 | nM | 8.74 | Growth inhibition of human MDA-MB-231 cells incubated for 72 hrs by MTS assay | 23025805 |
| Eukaryotic initiation factor 4A-I | EC50 | = | 15.0 | nM | 7.82 | Inhibition of eIF4FA in human MDA-MB-231 cells transfected with tubulin 5'-UTR-l... | 23025805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23025805 | 10.1021/jm3011542 | Eukaryotic initiation factor 4A-I | 3 |
| 23025805 | 10.1021/jm3011542 | Plasma | 2 |
| 23025805 | 10.1021/jm3011542 | Caco-2 | 2 |
| 23025805 | 10.1021/jm3011542 | Liver | 1 |
| 23025805 | 10.1021/jm3011542 | Liver microsomes | 1 |
| 23025805 | 10.1021/jm3011542 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine