Compound Detail

CHEMBL1771000

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CC(C)CNc1cc(N2CCN(C)CC2)nc(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1771000
Phase	Preclinical
Structure Type	MOL
InChI Key	LJUOJSBZZTZROX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.4

MW (Da)

0.88

ALogP

HBA

HBD

70.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.7

Kd 1 meas. best 8.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H4 receptor CHEMBL3759	Kd	8.9	8.9	1.3	1
Histamine H4 receptor CHEMBL3759	Ki	8.7	8.6	2.0	2

Parameter	Value	Units	Species
T1/2	0.06667	hr	Mus musculus
T1/2	2.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H4 receptor	Kd	=	1.259	nM	8.9	Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC ce...	21458260
Histamine H4 receptor	Ki	=	2.0	nM	8.7	Displacement of [3H]histamine from human histamine H4 receptor	21458260
Histamine H4 receptor	Ki	=	3.162	nM	8.5	Displacement of [3H]histamine displacement from human recombinant histamine H4 r...	23668417

PubMed	DOI	Target Context	# Activities
21458260	10.1016/j.bmcl.2011.03.017	Histamine H4 receptor	3
23668417	10.1021/jm301886t	Liver	1
23668417	10.1021/jm301886t	Liver microsomes	1
23668417	10.1021/jm301886t	No relevant target	1
23668417	10.1021/jm301886t	Histamine H4 receptor	1

Data from ChEMBL 36 via Core Engine