Compound Detail

CHEMBL551355

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CC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL551355
Phase	Preclinical
Structure Type	MOL
InChI Key	NCLNAQYDNSHAQF-CTNGQTDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.4

MW (Da)

3.70

ALogP

HBA

HBD

23.6

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	8.49	8.49	3.2	2
Histamine H3 receptor CHEMBL4124	Ki	7.66	7.66	21.9	2

Parameter	Value	Units	Species
AUC	178.6	ng.hr.mL-1	Rattus norvegicus
AUC	26.3	ng.hr.mL-1	Rattus norvegicus
CL	96.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	20.91	nM	Rattus norvegicus
F	14.7	%	Rattus norvegicus
T1/2	1.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	3.236	nM	8.49	Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece...	19588934
Histamine H3 receptor	Ki	=	3.24	nM	8.49	Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece...	19588934
Histamine H3 receptor	Ki	=	21.88	nM	7.66	Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin...	19588934
Histamine H3 receptor	Ki	=	21.9	nM	7.66	Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin...	19588934

PubMed	DOI	Target Context	# Activities
19588934	10.1021/jm900480x	Rattus norvegicus	6
19588934	10.1021/jm900480x	Histamine H3 receptor	4

Data from ChEMBL 36 via Core Engine