Compound Detail
CHEMBL5572046
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CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)/C(=C/c2ccc(OC)c(O)c2)c2cc(OC)c(OC)c(OC)c2)cc1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL5572046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEDTYHCFOJQYKU-LUUCGMNYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
731.8
MW (Da)
8.28
ALogP
9
HBA
3
HBD
127.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.61 | 5.61 | 2480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 4.7 | nM | 8.33 | Inhibition of ERalpha (unknown origin) by renilla luciferase assay | 38911170 |
| MCF7 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 38911170 |
| Estrogen receptor beta | IC50 | = | 5.22 | nM | 8.28 | Inhibition of ERbeta (unknown origin) by renilla luciferase assay | 38911170 |
| MDA-MB-231 | IC50 | = | 2480.0 | nM | 5.61 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 38911170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38911170 | 10.1039/d3md00632h | Estrogen receptor | 1 |
| 38911170 | 10.1039/d3md00632h | Estrogen receptor beta | 1 |
| 38911170 | 10.1039/d3md00632h | MCF7 | 1 |
| 38911170 | 10.1039/d3md00632h | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine