Compound Detail
CHEMBL4105062
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4105062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCEJQXMUTLGNJV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117828 |
| Active Moiety | CHEMBL4117828 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.8
MW (Da)
6.86
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 5.78 | 5.78 | 1654.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.7 | 5.7 | 1977.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.71 | 4.71 | 19600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1654.0 | nM | 5.78 | Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in ... | 28882502 |
| Estrogen receptor beta | IC50 | = | 1977.0 | nM | 5.7 | Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in E... | 28882502 |
| MCF7 | IC50 | = | 19600.0 | nM | 4.71 | Inhibition of 17-beta estradiol-induced cell proliferation in human MCF7 cells i... | 28882502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28882502 | 10.1016/j.bmc.2017.07.067 | MCF7 | 3 |
| 28882502 | 10.1016/j.bmc.2017.07.067 | Estrogen receptor | 3 |
| 28882502 | 10.1016/j.bmc.2017.07.067 | Estrogen receptor beta | 3 |
| 28882502 | 10.1016/j.bmc.2017.07.067 | Estrogen-related receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine