Compound Detail
CHEMBL5978181
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COc1ccc(OCCNCCCF)c(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
Basic Information
| ChEMBL ID | CHEMBL5978181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEZKRGIKZGSIQO-AKJBCIBTSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.24
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 10.38 | 9.5267 | 0.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.37 | 5.37 | 4300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.042 | nM | 10.38 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 0.8 | nM | 9.1 | ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Estrogen receptor | IC50 | = | 0.8 | nM | 9.1 | ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4300.0 | nM | 5.37 | hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4300.0 | nM | 5.37 | hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... | - |
Data from ChEMBL 36 via Core Engine