Compound Detail

CHEMBL179539

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C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cccc(F)c3)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL179539
Phase	Preclinical
Structure Type	MOL
InChI Key	OKOPCYYMBGBJLQ-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

4.83

ALogP

HBA

HBD

33.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	10.0	10.0	0.1	2
Histamine H3 receptor CHEMBL4124	Ki	9.24	9.24	0.6	2

Parameter	Value	Units	Species
CL	28.83	mL.min-1.kg-1	Rattus norvegicus
CL	26.83	mL.min-1.kg-1	Canis lupus familiaris
CL	27.0	mL.min-1.kg-1	Cercopithecidae
F	26.0	%	Rattus norvegicus
F	1.4	%	Canis lupus familiaris
F	10.0	%	Cercopithecidae
T1/2	4.9	hr	Rattus norvegicus
T1/2	8.1	hr	Canis lupus familiaris
T1/2	3.7	hr	Cercopithecidae

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.1	nM	10.0	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.1	nM	10.0	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.57	nM	9.24	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.5754	nM	9.24	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000

PubMed	DOI	Target Context	# Activities
15634000	10.1021/jm040118g	ADMET	13
15634000	10.1021/jm040118g	Histamine H3 receptor	5
15634000	10.1021/jm040118g	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine