Compound Detail

CHEMBL178682

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C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cc(F)cc(F)c3)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178682
Phase	Preclinical
Structure Type	MOL
InChI Key	JSFFTMNTWAMSKS-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.4

MW (Da)

4.97

ALogP

HBA

HBD

33.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	10.07	10.06	0.1	2
Histamine H3 receptor CHEMBL4124	Ki	9.27	9.27	0.5	2

Parameter	Value	Units	Species
CL	20.83	mL.min-1.kg-1	Rattus norvegicus
F	68.0	%	Rattus norvegicus
T1/2	7.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.08511	nM	10.07	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.09	nM	10.05	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.54	nM	9.27	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.537	nM	9.27	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000

PubMed	DOI	Target Context	# Activities
15634000	10.1021/jm040118g	Histamine H3 receptor	5
15634000	10.1021/jm040118g	ADMET	4
15634000	10.1021/jm040118g	Rattus norvegicus	3

Data from ChEMBL 36 via Core Engine