Compound Detail

CHEMBL178410

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COc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178410
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGSUVVWUSJSBAJ-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.5

MW (Da)

4.70

ALogP

HBA

HBD

42.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.28	9.28	0.5	2
Histamine H3 receptor CHEMBL4124	Ki	8.57	8.57	2.7	2

Parameter	Value	Units	Species
CL	50.83	mL.min-1.kg-1	Rattus norvegicus
F	20.0	%	Rattus norvegicus
T1/2	2.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.52	nM	9.28	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.5248	nM	9.28	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	2.69	nM	8.57	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	2.692	nM	8.57	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000

PubMed	DOI	Target Context	# Activities
15634000	10.1021/jm040118g	ADMET	5
15634000	10.1021/jm040118g	Histamine H3 receptor	5

Data from ChEMBL 36 via Core Engine