Compound Detail

CHEMBL178950

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)C4CC4)cc3)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178950
Phase	Preclinical
Structure Type	MOL
InChI Key	POAWKGPFNHDXRG-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.5

MW (Da)

5.72

ALogP

HBA

HBD

33.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.59	9.585	0.3	2
Histamine H3 receptor CHEMBL4124	Ki	8.87	8.87	1.3	2

Parameter	Value	Units	Species
CL	10.17	mL.min-1.kg-1	Rattus norvegicus
F	48.0	%	Rattus norvegicus
T1/2	9.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.26	nM	9.59	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.263	nM	9.58	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	1.36	nM	8.87	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	1.349	nM	8.87	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	5

Data from ChEMBL 36 via Core Engine