Compound Detail

CHEMBL180125

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C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(CO)cc3)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180125
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXYGRUFRRCHPAK-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

4.62

ALogP

HBA

HBD

36.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.06	9.06	0.9	2
Histamine H3 receptor CHEMBL4124	Ki	8.48	8.48	3.3	2

Parameter	Value	Units	Species
CL	301.67	mL.min-1.kg-1	Rattus norvegicus
F	-	%	Rattus norvegicus
T1/2	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.88	nM	9.06	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.871	nM	9.06	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	3.34	nM	8.48	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	3.311	nM	8.48	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