Compound Detail

CHEMBL550818

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CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550818
Phase	Preclinical
Structure Type	MOL
InChI Key	CVUXESFCUHCXHB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.6

MW (Da)

4.55

ALogP

HBA

HBD

33.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.54

Ki 5 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL231	Ki	8.41	8.41	3.9	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	7.75	7.75	18.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	7.54	7.54	29.0	3
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	5.32	5.32	4800.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.96	4.96	11000.0	2

Parameter	Value	Units	Species
CL	134.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Ki	=	3.9	nM	8.41	Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO...	19553115
Histamine H1 receptor	Ki	=	3.9	nM	8.41	Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO...	20347297
Histamine H1 receptor	Ki	=	3.9	nM	8.41	Antagonist activity at histamine H1 receptor	22153347
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	18.0	nM	7.75	Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells ...	19553115
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	29.0	nM	7.54	Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay	19553115
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	29.0	nM	7.54	Inhibition of human ERG channel by electrophysiology assay	20347297
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	29.0	nM	7.54	Inhibition of human Erg by whole cell patch clamp electrophysiology	22153347
Muscarinic acetylcholine receptor M1	Ki	=	4800.0	nM	5.32	Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expre...	20347297
Cytochrome P450 2D6	IC50	=	11017.0	nM	4.96	Inhibition of CYP2D6	19553115
Cytochrome P450 2D6	IC50	=	11000.0	nM	4.96	Inhibition of CYP2D6	20347297

PubMed	DOI	Target Context	# Activities
19553115	10.1016/j.bmcl.2009.05.086	Rattus norvegicus	8
19553115	10.1016/j.bmcl.2009.05.086	Unchecked	5
19553115	10.1016/j.bmcl.2009.05.086	Brain	4
22153347	10.1016/j.bmcl.2011.10.115	Unchecked	4
19553115	10.1016/j.bmcl.2009.05.086	Plasma	2
19553115	10.1016/j.bmcl.2009.05.086	ADMET	2
19553115	10.1016/j.bmcl.2009.05.086	Voltage-gated inwardly rectifying potassium channel KCNH2	2
20347297	10.1016/j.bmcl.2010.03.027	Cytochrome P450 3A4	1
22153347	10.1016/j.bmcl.2011.10.115	ADMET	1
22153347	10.1016/j.bmcl.2011.10.115	Brain	1
22153347	10.1016/j.bmcl.2011.10.115	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22153347	10.1016/j.bmcl.2011.10.115	Histamine H1 receptor	1
20347297	10.1016/j.bmcl.2010.03.027	Histamine H1 receptor	1
20347297	10.1016/j.bmcl.2010.03.027	Muscarinic acetylcholine receptor M1	1
20347297	10.1016/j.bmcl.2010.03.027	Cytochrome P450 2D6	1
20347297	10.1016/j.bmcl.2010.03.027	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19553115	10.1016/j.bmcl.2009.05.086	Cytochrome P450 3A4	1
19553115	10.1016/j.bmcl.2009.05.086	Histamine H1 receptor	1
19553115	10.1016/j.bmcl.2009.05.086	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine