Compound Detail
CHEMBL4794674
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CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4794674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZSBAXVVAPODNV-WDYVLNGVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
765.0
MW (Da)
10.79
ALogP
4
HBA
4
HBD
98.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.82 | 7.2 | 15.1 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.17 | 7.135 | 67.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 15.1 | nM | 7.82 | Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalph... | 32169784 |
| Estrogen receptor beta | IC50 | = | 67.7 | nM | 7.17 | Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta... | 32169784 |
| Estrogen receptor beta | IC50 | = | 78.7 | nM | 7.1 | Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... | 32169784 |
| Estrogen receptor | IC50 | = | 260.0 | nM | 6.58 | Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... | 32169784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32169784 | 10.1016/j.ejmech.2020.112191 | Estrogen receptor | 6 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | Estrogen receptor beta | 5 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | Unchecked | 1 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | No relevant target | 1 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | MCF7 | 1 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | COS-7 | 1 |
Data from ChEMBL 36 via Core Engine