Compound Detail
CHEMBL2170706
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COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cccc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2170706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEFBLIYTUODOPK-PXIJUOARSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.13
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | EC50 | = | 90.0 | nM | 7.05 | Growth inhibition of human MDA-MB-231 cells incubated for 72 hrs by MTS assay | 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