Compound Detail
CHEMBL2170704
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COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@H]4CNC[C@@H](CO)O4)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2170704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTICBJOICYVFPG-ZYULIPTCSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.6
MW (Da)
1.81
ALogP
11
HBA
4
HBD
145.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eukaryotic initiation factor 4A-I CHEMBL2052028 | EC50 | 7.1 | 6.28 | 80.0 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eukaryotic initiation factor 4A-I | EC50 | = | 80.0 | nM | 7.1 | Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-lu... | 23025805 |
| MDA-MB-231 | EC50 | = | 350.0 | nM | 6.46 | Growth inhibition of human MDA-MB-231 cells incubated for 72 hrs by MTS assay | 23025805 |
| Eukaryotic initiation factor 4A-I | EC50 | = | 3500.0 | nM | 5.46 | 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 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine