Compound Detail

CHEMBL247063

Enter ChEMBL ID:

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

CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2ccccc2F)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247063
Phase	Preclinical
Structure Type	MOL
InChI Key	NSQUWNMLCJNORP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.5

MW (Da)

4.05

ALogP

HBA

HBD

28.6

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.7

Kd 1 meas. best 8.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Kd	8.98	8.98	1.0	1
Histamine H3 receptor CHEMBL264	Ki	8.7	8.7	2.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.72	6.72	191.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.12	6.12	768.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Kd	=	1.047	nM	8.98	Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as...	17307358
Histamine H3 receptor	Ki	=	2.0	nM	8.7	Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor exp...	17307358
Sodium-dependent serotonin transporter	Ki	=	191.0	nM	6.72	Binding affinity to rat SERT	17307358
Sodium-dependent serotonin transporter	Ki	=	768.0	nM	6.12	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