Compound Detail

CHEMBL371730

Enter ChEMBL ID:

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

O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371730
Phase	Preclinical
Structure Type	MOL
InChI Key	PXZWAKNYGHYHEV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.9

MW (Da)

3.35

ALogP

HBA

HBD

61.0

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.4

IC50 1 meas. best 7.4

Kd 1 meas. best 10.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL5076	Kd	10.1	10.1	0.1	1
Histamine H3 receptor CHEMBL5076	Ki	9.4	9.4	0.4	1
Histamine H3 receptor CHEMBL264	Ki	8.77	8.77	1.7	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.4	7.4	40.0	1
Histamine H1 receptor CHEMBL3943	Ki	6.54	6.54	290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Kd	=	0.07943	nM	10.1	Antagonist potency against histamine H3 receptor in an electrically stimulated g...	16246552
Histamine H3 receptor	Ki	=	0.4	nM	9.4	Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea...	16246552
Histamine H3 receptor	Ki	=	1.7	nM	8.77	Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in human ...	16246552
Cytochrome P450 2D6	IC50	=	40.0	nM	7.4	Inhibition of CYP2D6 in human liver microsomes	16246552
Histamine H1 receptor	Ki	=	290.0	nM	6.54	Displacement of [3H]N-alpha-methylhistamine from histamine H1 receptor in guinea...	16246552

PubMed	DOI	Target Context	# Activities
16246552	10.1016/j.bmcl.2005.09.076	Histamine H3 receptor	3
16246552	10.1016/j.bmcl.2005.09.076	Cytochrome P450 2D6	1
16246552	10.1016/j.bmcl.2005.09.076	Histamine H1 receptor	1

Data from ChEMBL 36 via Core Engine