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Compound Detail

CHEMBL5766240

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Cc1c(OCCNCCCF)ccnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5766240
Phase Preclinical
Structure Type MOL
InChI Key AECNYUDGYFTMJZ-CRICUBBOSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.16
ALogP
5
HBA
3
HBD
73.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33F3N4O2
MW 490.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.23

Activity Summary

IC50 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.7 9.0625 0.2 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.0 5.0 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.2 nM 9.7 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 1.4 nM 8.85 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 1.4 nM 8.85 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 1.4 nM 8.85 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10000.0 nM 5.0 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10000.0 nM 5.0 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10000.0 nM 5.0 hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... -

Data from ChEMBL 36 via Core Engine