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Compound Detail

CHEMBL5806518

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COc1ccc(O[C@H](C)CNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5806518
Phase Preclinical
Structure Type MOL
InChI Key CJXIOPIGXQHWQR-DRGJWEBESA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
4.86
ALogP
5
HBA
3
HBD
69.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36F3N3O3
MW 519.61
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.29

Activity Summary

IC50 7 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.6 8.44 2.5 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.5 5.5 3200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 2.5 nM 8.6 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 2.5 nM 8.6 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 2.5 nM 8.6 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 11.0 nM 7.96 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3200.0 nM 5.5 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3200.0 nM 5.5 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3200.0 nM 5.5 hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... -

Data from ChEMBL 36 via Core Engine