Compound Detail

CHEMBL2387230

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Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387230
Phase	Preclinical
Structure Type	MOL
InChI Key	QNUVGIFFQGUVAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

5.73

ALogP

HBA

HBD

68.7

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 9.05

IC50 1 meas. best 6.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	9.05	9.05	0.9	1
D(2) dopamine receptor CHEMBL339	Ki	8.28	8.28	5.3	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.89	7.89	12.9	1
D(3) dopamine receptor CHEMBL3138	Ki	7.87	7.87	13.6	1
Histamine H1 receptor CHEMBL3943	Ki	7.67	7.67	21.3	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	7.16	7.16	68.9	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.92	6.92	121.2	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.65	6.65	226.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.22	6.22	598.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	0.9	nM	9.05	Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after ...	23675993
D(2) dopamine receptor	Ki	=	5.3	nM	8.28	Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15...	23675993
5-hydroxytryptamine receptor 1A	Ki	=	12.9	nM	7.89	Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 3...	23675993
D(3) dopamine receptor	Ki	=	13.6	nM	7.87	Displacement of [3H]7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercl...	23675993
Histamine H1 receptor	Ki	=	21.3	nM	7.67	Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebell...	23675993
5-hydroxytryptamine receptor 2C	Ki	=	68.9	nM	7.16	Displacement of [3H]mesulergine from 5HT2C receptor in rat cerebral cortex after...	23675993
Adrenergic receptor alpha-1	Ki	=	121.2	nM	6.92	Displacement of [3H]prazosin from alpha-1 adrenergic receptor in rat cerebral co...	23675993
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	226.0	nM	6.65	Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay	23675993
Adrenergic receptor alpha-2	Ki	=	598.6	nM	6.22	Displacement of [3H]rauwolscine from alpha-2 adrenergic receptor in rat cerebral...	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