Compound Detail

CHEMBL3763474

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O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3763474
Phase	Preclinical
Structure Type	MOL
InChI Key	KUVDBGQRAUIWGG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

2.16

ALogP

HBA

HBD

48.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 10.41

IC50 1 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	10.41	10.41	0.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	7.67	7.67	21.2	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.48	6.48	331.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.22	6.22	604.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.85	5.85	1420.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.63	5.63	2350.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	5.37	5.37	4290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	0.039	nM	10.41	Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain c...	26820556
5-hydroxytryptamine receptor 2C	Ki	=	21.2	nM	7.67	Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain ...	26820556
5-hydroxytryptamine receptor 1A	Ki	=	331.0	nM	6.48	Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain co...	26820556
Adrenergic receptor alpha-2	Ki	=	604.0	nM	6.22	Displacement of [3H]yohimbine from alpha2 adrenergic receptor in rat brain corte...	26820556
D(2) dopamine receptor	Ki	=	1420.0	nM	5.85	Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum incubate...	26820556
Adrenergic receptor alpha-1	Ki	=	2350.0	nM	5.63	Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat brain cortex...	26820556
5-hydroxytryptamine receptor 2A	IC50	=	4290.0	nM	5.37	Antagonist activity at 5HT2A receptor in Sprague-Dawley rat ileum assessed as in...	26820556

PubMed	DOI	Target Context	# Activities
26820556	10.1016/j.ejmech.2016.01.021	5-hydroxytryptamine receptor 2A	3
26820556	10.1016/j.ejmech.2016.01.021	5-hydroxytryptamine receptor 1A	1
26820556	10.1016/j.ejmech.2016.01.021	5-hydroxytryptamine receptor 2C	1
26820556	10.1016/j.ejmech.2016.01.021	Adrenergic receptor alpha-1	1
26820556	10.1016/j.ejmech.2016.01.021	Adrenergic receptor alpha-2	1
26820556	10.1016/j.ejmech.2016.01.021	D(1A) dopamine receptor	1
26820556	10.1016/j.ejmech.2016.01.021	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine