Compound Detail

CHEMBL247076

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Clc1ccccc1C1CNCc2cc(OCCCN3CCCCC3)ncc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247076
Phase	Preclinical
Structure Type	MOL
InChI Key	KIFGUYTXOHEXTE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.9

MW (Da)

4.22

ALogP

HBA

HBD

37.4

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.0

Kd 1 meas. best 8.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	9.0	9.0	1.0	1
Histamine H3 receptor CHEMBL264	Kd	8.98	8.98	1.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.71	6.71	194.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.88	5.88	1333.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	1.0	nM	9.0	Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor exp...	17307358
Histamine H3 receptor	Kd	=	1.047	nM	8.98	Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as...	17307358
Sodium-dependent serotonin transporter	Ki	=	194.0	nM	6.71	Binding affinity to rat SERT	17307358
Sodium-dependent serotonin transporter	Ki	=	1333.0	nM	5.88	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	Histamine H3 receptor	2

Data from ChEMBL 36 via Core Engine