Compound Detail

CHEMBL5886475

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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)n2)N1CC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5886475
Phase	Preclinical
Structure Type	MOL
InChI Key	PZYPIKZGEWFIHB-WAIKUNEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

4.79

ALogP

HBA

HBD

53.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	7.39	6.8875	41.0	4
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.47	5.47	3400.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	41.0	nM	7.39	MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog...	-
Estrogen receptor	IC50	=	190.0	nM	6.72	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Estrogen receptor	IC50	=	190.0	nM	6.72	Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept...	-
Estrogen receptor	IC50	=	190.0	nM	6.72	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3400.0	nM	5.47	hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3400.0	nM	5.47	Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3400.0	nM	5.47	hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar...	-

Data from ChEMBL 36 via Core Engine