Compound Detail

CHEMBL179015

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CC(O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL179015
Phase	Preclinical
Structure Type	MOL
InChI Key	DMJYWUDBYVJYJG-TZHYSIJRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.5

MW (Da)

5.18

ALogP

HBA

HBD

36.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.36	9.36	0.4	2
Histamine H3 receptor CHEMBL4124	Ki	8.85	8.85	1.4	2

Parameter	Value	Units	Species
CL	34.83	mL.min-1.kg-1	Rattus norvegicus
F	55.0	%	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	=	0.44	nM	9.36	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.4365	nM	9.36	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	1.4	nM	8.85	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	1.413	nM	8.85	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