Compound Detail
CHEMBL4065838
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O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)N(CCO)CCO
Basic Information
| ChEMBL ID | CHEMBL4065838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBAICRXMQVKVMT-OWOWUIIOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.48
ALogP
4
HBA
3
HBD
81.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.68
Ki 1 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]estradiol from full-length human ERalpha receptor by scintil... | 28657320 |
| Estrogen receptor | IC50 | = | 2.1 | nM | 8.68 | Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Wes... | 28657320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28657320 | 10.1021/acs.jmedchem.7b00585 | Estrogen receptor | 3 |
| 28657320 | 10.1021/acs.jmedchem.7b00585 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine