Compound Detail

CHEMBL2387253

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COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387253
Phase	Preclinical
Structure Type	MOL
InChI Key	LGHHLNJMNKPPHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

4.09

ALogP

HBA

HBD

55.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 10.92

IC50 1 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	10.92	10.92	0.0	1
D(2) dopamine receptor CHEMBL339	Ki	8.85	8.85	1.4	1
D(3) dopamine receptor CHEMBL3138	Ki	8.32	8.32	4.8	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	8.21	8.21	6.1	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.1	8.1	8.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	7.51	7.51	31.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	7.06	7.06	86.9	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	6.0	6.0	999.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.012	nM	10.92	Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 3...	23675993
D(2) dopamine receptor	Ki	=	1.4	nM	8.85	Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15...	23675993
D(3) dopamine receptor	Ki	=	4.8	nM	8.32	Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercl...	23675993
Adrenergic receptor alpha-1	Ki	=	6.1	nM	8.21	Displacement of [3H]prazosin from alpha-1 adrenergic receptor in rat cerebral co...	23675993
5-hydroxytryptamine receptor 2A	Ki	=	8.0	nM	8.1	Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after ...	23675993
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	31.0	nM	7.51	Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay	23675993
Adrenergic receptor alpha-2	Ki	=	86.9	nM	7.06	Displacement of [3H]rauwolscine from alpha-2 adrenergic receptor in rat cerebral...	23675993
5-hydroxytryptamine receptor 2C	Ki	=	999.5	nM	6.0	Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after...	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