Compound Detail

CHEMBL5849595

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Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5849595
Phase	Preclinical
Structure Type	MOL
InChI Key	SXZDGPTXQLHTHB-VOIUYBSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.6

MW (Da)

4.30

ALogP

HBA

HBD

73.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 10.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	10.35	9.615	0.0	4
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.55	5.55	2800.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	0.045	nM	10.35	MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog...	-
Estrogen receptor	IC50	=	0.43	nM	9.37	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Estrogen receptor	IC50	=	0.43	nM	9.37	Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept...	-
Estrogen receptor	IC50	=	0.43	nM	9.37	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2800.0	nM	5.55	hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2800.0	nM	5.55	Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2800.0	nM	5.55	hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar...	-

Data from ChEMBL 36 via Core Engine