Compound Detail

CHEMBL360885

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL360885
Phase	Preclinical
Structure Type	MOL
InChI Key	CIPPJHOVCBGSOP-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.5

MW (Da)

5.35

ALogP

HBA

HBD

36.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.61	9.605	0.2	2
Histamine H3 receptor CHEMBL4124	Ki	8.69	8.69	2.0	2

Parameter	Value	Units	Species
CL	20.5	mL.min-1.kg-1	Rattus norvegicus
F	69.0	%	Rattus norvegicus
T1/2	2.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.2455	nM	9.61	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.25	nM	9.6	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	2.04	nM	8.69	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	2.042	nM	8.69	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