Compound Detail
CHEMBL5207893
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CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5207893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBZBVRTUYQHMIQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
8.08
ALogP
5
HBA
2
HBD
53.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
EC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 8.66 | 8.66 | 2.2 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1.2 | nM | 8.92 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
| Estrogen receptor | EC50 | = | 2.2 | nM | 8.66 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
| Estrogen receptor | IC50 | = | 2.6 | nM | 8.59 | Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 h... | 35357160 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human ERG potassium channel expressed in CHO cells by patch-clamp ... | 35357160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor | 3 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MCF7 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine