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Compound Detail

CHEMBL5806532

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COc1ccc(OCCNCCCF)c(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5806532
Phase Preclinical
Structure Type MOL
InChI Key HDRIOVZPSXLMEK-PUAOIOHZSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
5.54
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30F5N3O2
MW 511.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.41

Activity Summary

IC50 9 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.85 9.142 0.1 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.37 5.295 4300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.14 nM 9.85 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.8 nM 9.1 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 1.2 nM 8.92 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 1.2 nM 8.92 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 1.2 nM 8.92 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 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5400.0 nM 5.27 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5400.0 nM 5.27 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5400.0 nM 5.27 hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... -

Data from ChEMBL 36 via Core Engine