Compound Detail
CHEMBL4793264
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
CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCN)cc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4793264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVJOTXMWWJWNEM-MHGMLNGZSA-N |
| Parent Compound | CHEMBL4803787 |
| Active Moiety | CHEMBL4803787 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.85
ALogP
3
HBA
3
HBD
75.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 8.44 | 8.405 | 3.6 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 8.27 | 8.07 | 5.3 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.3 | 5.3 | 4950.0 | 1 |
| COS-7 CHEMBL614564 | IC50 | 5.22 | 5.22 | 5950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 3.62 | nM | 8.44 | Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... | 32169784 |
| Estrogen receptor beta | IC50 | = | 4.26 | nM | 8.37 | Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta... | 32169784 |
| Estrogen receptor | IC50 | = | 5.33 | nM | 8.27 | Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... | 32169784 |
| Estrogen receptor | IC50 | = | 13.6 | nM | 7.87 | Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalph... | 32169784 |
| MCF7 | IC50 | = | 4950.0 | nM | 5.3 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 32169784 |
| COS-7 | IC50 | = | 5950.0 | nM | 5.22 | Cytotoxicity against African green monkey COS7 cells assessed as reduction in ce... | 32169784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32169784 | 10.1016/j.ejmech.2020.112191 | Estrogen receptor | 5 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | Estrogen receptor beta | 5 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | ADMET | 2 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | MCF7 | 2 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | COS-7 | 2 |
Data from ChEMBL 36 via Core Engine