Compound Detail
CHEMBL4849015
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O=S(=O)(C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4849015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKDGMHLBCBZLCS-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
4.95
ALogP
5
HBA
2
HBD
87.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.84
Ki 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 6.97 | 6.97 | 108.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 6.34 | 6.34 | 453.3 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 108.01 | nM | 6.97 | Binding affinity to human ERalpha LBD assessed as inhibition constant measured a... | 33965842 |
| Estrogen receptor beta | Ki | = | 453.33 | nM | 6.34 | Binding affinity to human ERbeta LBD assessed as inhibition constant measured af... | 33965842 |
| Estrogen receptor beta | IC50 | = | 1450.0 | nM | 5.84 | Antagonist activity at ERbeta (unknown origin) expressed in human HEK293T cells ... | 33965842 |
| Estrogen receptor | IC50 | = | 2320.0 | nM | 5.63 | Antagonist activity at ERalpha (unknown origin) expressed in human HEK293T cells... | 33965842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33965842 | 10.1016/j.bmc.2021.116185 | Estrogen receptor | 5 |
| 33965842 | 10.1016/j.bmc.2021.116185 | Estrogen receptor beta | 5 |
| 33965842 | 10.1016/j.bmc.2021.116185 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine