Compound Detail
CHEMBL5437007
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Cn1cc(-c2ccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL5437007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNCZLSLIWRYYFM-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.36
ALogP
8
HBA
2
HBD
110.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.61
Ki 2 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 5.81 | 5.81 | 1560.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.61 | 5.61 | 2430.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 12750.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.75 | 4.75 | 17980.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 4.58 | 4.58 | 26200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 1560.0 | nM | 5.81 | Binding affinity to ERalpha (unknown origin) assessed as inhibition constant | 37037140 |
| MCF7 | IC50 | = | 2430.0 | nM | 5.61 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 37037140 |
| Unchecked | IC50 | = | 12750.0 | nM | 4.89 | Antiproliferative activity against human Tamoxifen-resistant LCC2 cell incubated... | 37037140 |
| MCF-10A | IC50 | = | 17980.0 | nM | 4.75 | Cytotoxicity against human MCF-10A cells incubated for 72 hrs by CCK8 assay | 37037140 |
| Estrogen receptor beta | Ki | = | 26200.0 | nM | 4.58 | Binding affinity to ERbeta (unknown origin) assessed as inhibition constant | 37037140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37037140 | 10.1016/j.ejmech.2023.115328 | Unchecked | 3 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor | 2 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Estrogen receptor beta | 2 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | MCF7 | 1 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | MCF-10A | 1 |
| 37037140 | 10.1016/j.ejmech.2023.115328 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine