Compound Detail

CHEMBL200382

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)Nc1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200382
Phase	Preclinical
Structure Type	MOL
InChI Key	XYJMAXNKTLJWRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

2.83

ALogP

HBA

HBD

61.0

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.7

IC50 1 meas. best 7.0

Kd 1 meas. best 9.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL5076	Kd	9.9	9.9	0.1	1
Histamine H3 receptor CHEMBL5076	Ki	9.7	9.7	0.2	1
Histamine H3 receptor CHEMBL264	Ki	8.72	8.72	1.9	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Kd	=	0.1259	nM	9.9	Antagonist potency against histamine H3 receptor in an electrically stimulated g...	16246552
Histamine H3 receptor	Ki	=	0.2	nM	9.7	Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in guinea...	16246552
Histamine H3 receptor	Ki	=	1.9	nM	8.72	Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in human ...	16246552
Cytochrome P450 2D6	IC50	=	100.0	nM	7.0	Inhibition of CYP2D6 in human liver microsomes	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

Data from ChEMBL 36 via Core Engine