Compound Detail
CHEMBL5173113
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COc1cc(Oc2c(-c3ccc(F)cc3C(C)(F)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1
Basic Information
| ChEMBL ID | CHEMBL5173113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRJNMJDNMBEZFL-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
7.95
ALogP
6
HBA
2
HBD
62.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
EC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 8.96 | 8.96 | 1.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.6 | nM | 9.22 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
| Estrogen receptor | IC50 | = | 0.6 | nM | 9.22 | Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 h... | 35357160 |
| Estrogen receptor | EC50 | = | 1.1 | nM | 8.96 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11500.0 | nM | 4.94 | 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