Compound Detail
CHEMBL4449709
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C[C@@H](COc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)N1CC[C@@H](CF)C1
Basic Information
| ChEMBL ID | CHEMBL4449709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUFIEKMCEJYFLP-XYITUZTBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
5.98
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.29 | 10.29 | 0.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.051 | nM | 10.29 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-4... | 30732944 |
| MCF7 | IC50 | = | 0.2 | nM | 9.7 | Antiproliferative activity against human MCF7 cells after 3 days by CellTiter-Gl... | 30732944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30732944 | 10.1016/j.bmcl.2019.01.036 | Estrogen receptor | 2 |
| 30732944 | 10.1016/j.bmcl.2019.01.036 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine