Compound Detail

CHEMBL2387265

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O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387265
Phase	Preclinical
Structure Type	MOL
InChI Key	GKSPYGYNVWVOQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

6.78

ALogP

HBA

HBD

68.7

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.04

IC50 1 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.04	8.04	9.2	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.9	7.9	12.7	1
D(2) dopamine receptor CHEMBL339	Ki	7.83	7.83	14.8	1
Histamine H1 receptor CHEMBL3943	Ki	7.42	7.42	38.1	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	7.33	7.33	46.9	1
D(3) dopamine receptor CHEMBL3138	Ki	7.14	7.14	72.7	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	6.59	6.59	256.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.09	6.09	820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	9.2	nM	8.04	Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after ...	23675993
5-hydroxytryptamine receptor 1A	Ki	=	12.7	nM	7.9	Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 3...	23675993
D(2) dopamine receptor	Ki	=	14.8	nM	7.83	Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15...	23675993
Histamine H1 receptor	Ki	=	38.1	nM	7.42	Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebell...	23675993
Adrenergic receptor alpha-2	Ki	=	46.9	nM	7.33	Displacement of [3H]rauwolscine from alpha-2 adrenergic receptor in rat cerebral...	23675993
D(3) dopamine receptor	Ki	=	72.7	nM	7.14	Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercl...	23675993
5-hydroxytryptamine receptor 2C	Ki	=	256.2	nM	6.59	Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after...	23675993
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	820.0	nM	6.09	Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay	23675993

PubMed	DOI	Target Context	# Activities
23675993	10.1021/jm400408r	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23675993	10.1021/jm400408r	Adrenergic receptor alpha-2	1
23675993	10.1021/jm400408r	Adrenergic receptor alpha-1	1
23675993	10.1021/jm400408r	5-hydroxytryptamine receptor 2C	1
23675993	10.1021/jm400408r	Histamine H1 receptor	1
23675993	10.1021/jm400408r	D(3) dopamine receptor	1
23675993	10.1021/jm400408r	5-hydroxytryptamine receptor 2A	1
23675993	10.1021/jm400408r	5-hydroxytryptamine receptor 1A	1
23675993	10.1021/jm400408r	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine