Compound Detail

CHEMBL3893197

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

c1cnc2c(N3CCN(CCCCc4ccc(OCCCN5CCCCCC5)cc4)CC3)cccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3893197
Phase	Preclinical
Structure Type	MOL
InChI Key	HKPKDTNLXGOYIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.7

MW (Da)

6.02

ALogP

HBA

HBD

31.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.2

IC50 1 meas. best 5.8

Kd 1 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.2	9.2	0.6	1
Histamine H1 receptor CHEMBL231	Kd	8.3	8.3	5.0	1
Histamine H1 receptor CHEMBL231	Ki	7.8	7.8	15.8	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.3	7.3	50.1	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.1	7.1	79.4	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.8	5.8	1584.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.631	nM	9.2	Antagonist activity at human Histamine H3 receptor expressed in CHO cell membran...	27866818
Histamine H1 receptor	Kd	=	5.012	nM	8.3	Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess...	27866818
Histamine H1 receptor	Ki	=	15.85	nM	7.8	Antagonist activity at human Histamine H1 receptor expressed in CHO cells assess...	27866818
Alpha-1B adrenergic receptor	Ki	=	50.12	nM	7.3	Antagonist activity at adrenergic alpha1B receptor (unknown origin) expressed in...	27866818
Alpha-1A adrenergic receptor	Ki	=	79.43	nM	7.1	Antagonist activity at adrenergic alpha1A receptor (unknown origin) expressed in...	27866818
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1584.89	nM	5.8	Displacement of [3H]-dofetilide from human ERG expressed in CHOK1 cell membranes...	27866818

PubMed	DOI	Target Context	# Activities
27866818	10.1016/j.bmcl.2016.11.022	Histamine H1 receptor	4
27866818	10.1016/j.bmcl.2016.11.022	Histamine H3 receptor	1
27866818	10.1016/j.bmcl.2016.11.022	Alpha-1A adrenergic receptor	1
27866818	10.1016/j.bmcl.2016.11.022	Alpha-1B adrenergic receptor	1
27866818	10.1016/j.bmcl.2016.11.022	No relevant target	1
27866818	10.1016/j.bmcl.2016.11.022	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine