Compound Detail

CHEMBL564405

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COc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL564405
Phase	Preclinical
Structure Type	MOL
InChI Key	HCKNLNORNOIIQO-XLIONFOSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

3.50

ALogP

HBA

HBD

15.7

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	8.82	8.82	1.5	2
Histamine H3 receptor CHEMBL4124	Ki	7.61	7.61	24.6	2

Parameter	Value	Units	Species
AUC	225.0	ng.hr.mL-1	Rattus norvegicus
AUC	119.9	ng.hr.mL-1	Rattus norvegicus
CL	74.83	mL.min-1.kg-1	Rattus norvegicus
Cmax	60.95	nM	Rattus norvegicus
F	53.3	%	Rattus norvegicus
T1/2	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	1.514	nM	8.82	Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece...	19588934
Histamine H3 receptor	Ki	=	1.51	nM	8.82	Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 rece...	19588934
Histamine H3 receptor	Ki	=	24.55	nM	7.61	Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamin...	19588934
Histamine H3 receptor	Ki	=	24.6	nM	7.61	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