Compound Detail
CHEMBL5404699
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COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-c4cnn(C)c4)cc2)=C3c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5404699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZCFYJNDRKRMLX-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
4.66
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.55
Ki 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.55 | 6.55 | 282.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 5.45 | 5.45 | 3570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 73.0 | nM | 7.14 | Binding affinity to ERalpha (unknown origin) assessed as inhibition constant | 37037140 |
| Aromatase | IC50 | = | 282.0 | nM | 6.55 | Inhibition of human recombinant aromatase using ARO as substrate | 37037140 |
| MCF7 | IC50 | = | 1870.0 | nM | 5.73 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... | 37037140 |
| Estrogen receptor beta | Ki | = | 3570.0 | nM | 5.45 | 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