Compound Detail

CHEMBL4846866

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CN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846866
Phase	Preclinical
Structure Type	MOL
InChI Key	NZDANPPRKVYGPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.6

MW (Da)

4.75

ALogP

HBA

HBD

45.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.72

IC50 1 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	8.72	8.72	1.9	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	8.37	8.37	4.3	1
Histamine H3 receptor CHEMBL264	Ki	8.04	8.04	9.2	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.91	7.91	12.4	1
D(3) dopamine receptor CHEMBL234	Ki	7.42	7.42	37.6	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.91	6.91	122.7	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.45	6.45	353.6	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.37	6.37	425.6	1
Histamine H1 receptor CHEMBL231	Ki	6.19	6.19	642.4	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.98	5.98	1056.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	1.9	nM	8.72	Binding affinity to dopamine D2 receptor (unknown origin)	33705900
5-hydroxytryptamine receptor 2A	Ki	=	4.3	nM	8.37	Binding affinity to 5-HT2A receptor (unknown origin)	33705900
Histamine H3 receptor	Ki	=	9.2	nM	8.04	Binding affinity to histamine H3 receptor (unknown origin)	33705900
5-hydroxytryptamine receptor 1A	Ki	=	12.4	nM	7.91	Binding affinity to 5-HT1A receptor (unknown origin)	33705900
D(3) dopamine receptor	Ki	=	37.6	nM	7.42	Binding affinity to dopamine D3 receptor (unknown origin)	33705900
5-hydroxytryptamine receptor 6	Ki	=	122.7	nM	6.91	Binding affinity to 5-HT6 receptor (unknown origin)	33705900
Alpha-1A adrenergic receptor	Ki	=	353.6	nM	6.45	Binding affinity to alpha1 adrenoceptor (unknown origin)	33705900
5-hydroxytryptamine receptor 2C	Ki	=	425.6	nM	6.37	Binding affinity to 5-HT2C receptor (unknown origin)	33705900
Histamine H1 receptor	Ki	=	642.4	nM	6.19	Binding affinity to histamine H1 receptor (unknown origin)	33705900
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1056.5	nM	5.98	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