Compound Detail

CHEMBL4743324

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Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743324
Phase	Preclinical
Structure Type	MOL
InChI Key	XJPFLUQFOAAHFE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

4.47

ALogP

HBA

HBD

60.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.46

IC50 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.46	8.46	3.5	1
D(2) dopamine receptor CHEMBL339	Ki	8.04	8.04	9.2	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.92	7.92	12.1	1
5-hydroxytryptamine receptor 7 CHEMBL3223	Ki	6.96	6.96	108.7	1
Histamine H1 receptor CHEMBL3943	Ki	6.93	6.93	117.9	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	6.89	6.89	129.3	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.78	6.78	167.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.22	6.22	598.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.14	6.14	718.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	3.5	nM	8.46	Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured ...	32877805
D(2) dopamine receptor	Ki	=	9.2	nM	8.04	Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15...	32877805
5-hydroxytryptamine receptor 1A	Ki	=	12.1	nM	7.92	Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measure...	32877805
5-hydroxytryptamine receptor 7	Ki	=	108.7	nM	6.96	Displacement of [3H]5-CT from rat cerebral cortex 5HT7 receptor measured after 3...	32877805
Histamine H1 receptor	Ki	=	117.9	nM	6.93	Displacement of [3H]pyrilamine from guinea pig cerebellum histamine H1 receptor ...	32877805
5-hydroxytryptamine receptor 2C	Ki	=	129.3	nM	6.89	Displacement of [3H]mesulergine from rat cerebral cortex 5HT2C receptor measured...	32877805
5-hydroxytryptamine receptor 6	Ki	=	167.2	nM	6.78	Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 recep...	32877805
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	598.0	nM	6.22	Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp meth...	32877805
Adrenergic receptor alpha-1	Ki	=	718.0	nM	6.14	Displacement of [3H]prazosin from rat cerebral cortex alpha1 adrenergic receptor...	32877805

PubMed	DOI	Target Context	# Activities
32877805	10.1016/j.ejmech.2020.112709	D(2) dopamine receptor	1
32877805	10.1016/j.ejmech.2020.112709	5-hydroxytryptamine receptor 1A	1
32877805	10.1016/j.ejmech.2020.112709	5-hydroxytryptamine receptor 2A	1
32877805	10.1016/j.ejmech.2020.112709	Adrenergic receptor alpha-1	1
32877805	10.1016/j.ejmech.2020.112709	5-hydroxytryptamine receptor 2C	1
32877805	10.1016/j.ejmech.2020.112709	Histamine H1 receptor	1
32877805	10.1016/j.ejmech.2020.112709	5-hydroxytryptamine receptor 7	1
32877805	10.1016/j.ejmech.2020.112709	5-hydroxytryptamine receptor 6	1
32877805	10.1016/j.ejmech.2020.112709	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine