Compound Detail
CHEMBL5205546
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CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL5205546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFXSKTFOYYDPNZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
591.6
MW (Da)
8.19
ALogP
5
HBA
1
HBD
50.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
EC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1285.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 223.13 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2.8 | nM | 8.55 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35357160 |
| Estrogen receptor | EC50 | = | 3.9 | nM | 8.41 | Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Wes... | 35357160 |
| Estrogen receptor | IC50 | = | 5.3 | nM | 8.28 | Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 h... | 35357160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor | 3 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | ADMET | 2 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | MCF7 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35357160 | 10.1021/acs.jmedchem.2c00008 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine