Compound Detail
CHEMBL2170560
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COc1ccc([C@@]23Oc4cc(O[C@@H]5O[C@@H]([C@@H](O)CO)CO[C@H]5OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2170560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WACSSQGELZNGOK-STYOYIMCSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
667.7
MW (Da)
1.49
ALogP
12
HBA
4
HBD
165.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eukaryotic initiation factor 4A-I CHEMBL2052028 | EC50 | 8.52 | 8.12 | 3.0 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 255.0 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 4.0 | hr | Homo sapiens |
| T1/2 | 4.0 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 2.667 | hr | Homo sapiens |
| T1/2 | 1.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | EC50 | = | 3.0 | nM | 8.52 | Growth inhibition of human MDA-MB-231 cells incubated for 72 hrs by MTS assay | 23025805 |
| Eukaryotic initiation factor 4A-I | EC50 | = | 3.0 | nM | 8.52 | Inhibition of eIF4FA in human MDA-MB-231 cells transfected with c-myc- 5'-UTR-lu... | 23025805 |
| Eukaryotic initiation factor 4A-I | EC50 | = | 19.0 | nM | 7.72 | 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 | Plasma | 2 |
| 23025805 | 10.1021/jm3011542 | Mus musculus | 2 |
| 23025805 | 10.1021/jm3011542 | Caco-2 | 2 |
| 23025805 | 10.1021/jm3011542 | Eukaryotic initiation factor 4A-I | 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