Compound Detail

CHEMBL391605

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c1ccc(C2CNCc3cc(OCCCN4CCOCC4)ncc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL391605
Phase	Preclinical
Structure Type	MOL
InChI Key	XEZZJFIWRQIMPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.5

MW (Da)

2.42

ALogP

HBA

HBD

46.6

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	7.89	7.89	13.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	5.7	5.7	2000.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.32	5.32	4767.0	1

Parameter	Value	Units	Species
Cmax	220.0	nM	Rattus norvegicus
Cmax	5560.0	nM	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	13.0	nM	7.89	Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor exp...	17307358
Sodium-dependent serotonin transporter	Ki	=	2000.0	nM	5.7	Binding affinity to rat SERT	17307358
Sodium-dependent serotonin transporter	Ki	=	4767.0	nM	5.32	Binding affinity to human SERT	17307358

PubMed	DOI	Target Context	# Activities
17307358	10.1016/j.bmcl.2007.02.006	Sodium-dependent serotonin transporter	2
17307358	10.1016/j.bmcl.2007.02.006	Rattus norvegicus	2
17307358	10.1016/j.bmcl.2007.02.006	Histamine H3 receptor	1
17307358	10.1016/j.bmcl.2007.02.006	Brain	1

Data from ChEMBL 36 via Core Engine