Compound Detail

CHEMBL180368

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180368
Phase	Preclinical
Structure Type	MOL
InChI Key	KFHYZKCRXNRKRC-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

5.00

ALogP

HBA

HBD

40.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.16	9.16	0.7	2
Histamine H3 receptor CHEMBL4124	Ki	8.59	8.59	2.6	2

Parameter	Value	Units	Species
CL	8.0	mL.min-1.kg-1	Rattus norvegicus
F	73.0	%	Rattus norvegicus
T1/2	17.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	0.69	nM	9.16	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	0.6918	nM	9.16	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	2.57	nM	8.59	In vitro binding affinity was determined as displacement of [3H]N-R-methylhistam...	15634000
Histamine H3 receptor	Ki	=	2.57	nM	8.59	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
15634000	10.1021/jm040118g	Rattus norvegicus	2
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine