Compound Detail

CHEMBL179372

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Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL179372
Phase	Preclinical
Structure Type	MOL
InChI Key	PWRBPHUOIIYBHI-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.9

MW (Da)

5.65

ALogP

HBA

HBD

33.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.46	9.455	0.3	2
Histamine H3 receptor CHEMBL4124	Ki	8.98	8.98	1.0	2

Parameter	Value	Units	Species
CL	36.33	mL.min-1.kg-1	Rattus norvegicus
F	46.0	%	Rattus norvegicus
T1/2	7.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.35	nM	9.46	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.3548	nM	9.45	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	1.05	nM	8.98	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	1.047	nM	8.98	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

Data from ChEMBL 36 via Core Engine