Compound Detail

CHEMBL5752521

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COc1ncc(NCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5752521
Phase	Preclinical
Structure Type	MOL
InChI Key	LUYUYCNQIRCBNT-WAIKUNEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.6

MW (Da)

4.83

ALogP

HBA

HBD

65.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	8.22	7.995	6.0	4
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.31	5.31	4900.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	6.0	nM	8.22	MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog...	-
Estrogen receptor	IC50	=	12.0	nM	7.92	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Estrogen receptor	IC50	=	12.0	nM	7.92	Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept...	-
Estrogen receptor	IC50	=	12.0	nM	7.92	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4900.0	nM	5.31	hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4900.0	nM	5.31	Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4900.0	nM	5.31	hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar...	-

Data from ChEMBL 36 via Core Engine