Compound Detail
CHEMBL4437985
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Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21
Basic Information
| ChEMBL ID | CHEMBL4437985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXWBLBDJUUJFFV-LJAQVGFWSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
5.20
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.26 | 10.26 | 0.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.2 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.055 | nM | 10.26 | Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-4... | 30732944 |
| MCF7 | IC50 | = | 0.4 | nM | 9.4 | 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 | Rattus norvegicus | 3 |
| 30732944 | 10.1016/j.bmcl.2019.01.036 | ADMET | 2 |
| 30732944 | 10.1016/j.bmcl.2019.01.036 | Estrogen receptor | 2 |
| 30732944 | 10.1016/j.bmcl.2019.01.036 | No relevant target | 1 |
| 30732944 | 10.1016/j.bmcl.2019.01.036 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine