Compound Detail

CHEMBL597241

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Clc1cnc2nc(N3CCN4CCC3CC4)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL597241
Phase	Preclinical
Structure Type	MOL
InChI Key	XJNOJISWTROLSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.7

MW (Da)

2.16

ALogP

HBA

HBD

45.4

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.32

Ki 4 meas. best 9.0

EC50 2 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	9.0	9.0	1.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	Ki	9.0	9.0	1.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	EC50	6.8	6.8	160.0	1
Unchecked CHEMBL612545	EC50	6.8	6.8	160.0	1
5-hydroxytryptamine receptor 3A CHEMBL1899	IC50	6.32	6.32	484.0	2
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	5.86	5.86	1370.0	1
5-hydroxytryptamine receptor 3A CHEMBL4972	Ki	5.86	5.86	1370.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.48	5.48	3300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	1.0	nM	9.0	Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expre...	20043678
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	1.0	nM	9.0	Binding affinity to alpha7 nAChR	21919481
Unchecked	EC50	=	160.0	nM	6.8	Agonist activity at human alpha7 nAChR/mouse 5HT3 chimeric receptor expressed in...	20043678
Neuronal acetylcholine receptor subunit alpha-7	EC50	=	160.0	nM	6.8	Agonist activity at alpha7 nAChR	21919481
5-hydroxytryptamine receptor 3A	IC50	=	484.0	nM	6.32	Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells...	20043678
5-hydroxytryptamine receptor 3A	IC50	=	484.0	nM	6.32	Inhibition of 5HT3 receptor	21919481
5-hydroxytryptamine receptor 3A	Ki	=	1370.0	nM	5.86	Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells	20043678
5-hydroxytryptamine receptor 3A	Ki	=	1370.0	nM	5.86	Binding affinity to 5HT3 receptor	21919481
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3300.0	nM	5.48	Inhibition of human ERG	20043678
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3300.0	nM	5.48	Inhibition of human ERG	21919481

PubMed	DOI	Target Context	# Activities
21919481	10.1021/jm2007672	Neuronal acetylcholine receptor subunit alpha-7	3
20043678	10.1021/jm9015075	5-hydroxytryptamine receptor 3A	2
20043678	10.1021/jm9015075	Unchecked	2
21919481	10.1021/jm2007672	5-hydroxytryptamine receptor 3A	2
20043678	10.1021/jm9015075	Neuronal acetylcholine receptor subunit alpha-7	1
20043678	10.1021/jm9015075	Voltage-gated inwardly rectifying potassium channel KCNH2	1
20043678	10.1021/jm9015075	CHO	1
21919481	10.1021/jm2007672	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine