Compound Detail

CHEMBL368398

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CC(C)(C)CCC#CC1CC1c1c[nH]cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL368398
Phase	Preclinical
Structure Type	MOL
InChI Key	CVKJAXCQPFOAIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.3

MW (Da)

3.34

ALogP

HBA

HBD

28.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL4124	Ki	10.1	9.8933	0.1	3
Histamine H3 receptor CHEMBL264	Ki	8.67	8.67	2.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.08	nM	10.1	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.07943	nM	10.1	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.33	nM	9.48	Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalph...	10072687
Histamine H3 receptor	Ki	=	2.15	nM	8.67	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	2.138	nM	8.67	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	4
15634000	10.1021/jm040118g	Rattus norvegicus	2
10072687	10.1021/jm980310g	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine