Compound Detail

CHEMBL3753703

Enter ChEMBL ID:

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

CC(C)CN1CCC(NC(=O)c2ccc(OC3CCN(C(C)C)CC3)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3753703
Phase	Preclinical
Structure Type	MOL
InChI Key	KXDNVFJLTNVAQD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.6

MW (Da)

3.40

ALogP

HBA

HBD

44.8

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.0

IC50 1 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.0	8.96	1.0	2
Histamine H3 receptor CHEMBL264	IC50	6.34	6.34	458.7	1

Parameter	Value	Units	Species
AUC	281.0	ng.hr.mL-1	Rattus norvegicus
CL	1.617	mL.min-1.kg-1	Rattus norvegicus
Cmax	46.44	nM	Rattus norvegicus
F	81.0	%	Rattus norvegicus
T1/2	17.51	hr	Rattus norvegicus
Vd	0.101	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	1.0	nM	9.0	Displacement of [3H]R-alpha-methyl histamine from recombinant human H3 receptor	26731168
Histamine H3 receptor	Ki	=	1.2	nM	8.92	Binding affinity to recombinant human H3 receptor	26731168
Histamine H3 receptor	IC50	=	458.7	nM	6.34	Antagonist activity at recombinant human H3 receptor expressed on CHO-K1 cells a...	26731168

PubMed	DOI	Target Context	# Activities
26731168	10.1016/j.ejmech.2015.12.005	Rattus norvegicus	6
26731168	10.1016/j.ejmech.2015.12.005	Histamine H3 receptor	3
26731168	10.1016/j.ejmech.2015.12.005	Liver microsome	2
26731168	10.1016/j.ejmech.2015.12.005	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine