Compound Detail

CHEMBL4861311

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Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4861311
Phase	Preclinical
Structure Type	MOL
InChI Key	WAIZFEIVFOBJJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

5.64

ALogP

HBA

HBD

41.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.13

IC50 1 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.13	8.13	7.4	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	8.03	8.03	9.4	1
D(2) dopamine receptor CHEMBL217	Ki	8.01	8.01	9.7	1
Histamine H3 receptor CHEMBL264	Ki	7.87	7.87	13.4	1
D(3) dopamine receptor CHEMBL234	Ki	7.82	7.82	15.2	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.83	6.83	149.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.27	6.27	536.1	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.12	6.12	752.5	1
Histamine H1 receptor CHEMBL231	Ki	5.99	5.99	1016.5	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.64	5.64	2290.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	7.4	nM	8.13	Binding affinity to 5-HT1A receptor (unknown origin)	33705900
5-hydroxytryptamine receptor 2A	Ki	=	9.4	nM	8.03	Binding affinity to 5-HT2A receptor (unknown origin)	33705900
D(2) dopamine receptor	Ki	=	9.7	nM	8.01	Binding affinity to dopamine D2 receptor (unknown origin)	33705900
Histamine H3 receptor	Ki	=	13.4	nM	7.87	Binding affinity to histamine H3 receptor (unknown origin)	33705900
D(3) dopamine receptor	Ki	=	15.2	nM	7.82	Binding affinity to dopamine D3 receptor (unknown origin)	33705900
5-hydroxytryptamine receptor 6	Ki	=	149.2	nM	6.83	Binding affinity to 5-HT6 receptor (unknown origin)	33705900
Alpha-1A adrenergic receptor	Ki	=	536.1	nM	6.27	Binding affinity to alpha1 adrenoceptor (unknown origin)	33705900
5-hydroxytryptamine receptor 2C	Ki	=	752.5	nM	6.12	Binding affinity to 5-HT2C receptor (unknown origin)	33705900
Histamine H1 receptor	Ki	=	1016.5	nM	5.99	Binding affinity to histamine H1 receptor (unknown origin)	33705900
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2290.2	nM	5.64	Inhibition of human ERG by automated patch method relative to control	33705900

PubMed	DOI	Target Context	# Activities
33705900	10.1016/j.bmcl.2021.127909	D(2) dopamine receptor	1
33705900	10.1016/j.bmcl.2021.127909	D(3) dopamine receptor	1
33705900	10.1016/j.bmcl.2021.127909	5-hydroxytryptamine receptor 1A	1
33705900	10.1016/j.bmcl.2021.127909	5-hydroxytryptamine receptor 2A	1
33705900	10.1016/j.bmcl.2021.127909	5-hydroxytryptamine receptor 2C	1
33705900	10.1016/j.bmcl.2021.127909	5-hydroxytryptamine receptor 6	1
33705900	10.1016/j.bmcl.2021.127909	Alpha-1A adrenergic receptor	1
33705900	10.1016/j.bmcl.2021.127909	Histamine H1 receptor	1
33705900	10.1016/j.bmcl.2021.127909	Histamine H3 receptor	1
33705900	10.1016/j.bmcl.2021.127909	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine