Compound Detail

CHEMBL247268

Enter ChEMBL ID:

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

CCN(CC)CCCOc1cc2c(cn1)C(c1ccccc1)CN(C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247268
Phase	Preclinical
Structure Type	MOL
InChI Key	MVPLENCWDAZKFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.5

MW (Da)

3.77

ALogP

HBA

HBD

28.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.4

Kd 1 meas. best 9.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Kd	9.18	9.18	0.7	1
Histamine H3 receptor CHEMBL264	Ki	8.4	8.4	4.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.23	6.23	583.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Kd	=	0.6607	nM	9.18	Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as...	17307358
Histamine H3 receptor	Ki	=	4.0	nM	8.4	Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor exp...	17307358
Sodium-dependent serotonin transporter	Ki	=	583.0	nM	6.23	Binding affinity to rat SERT	17307358
Sodium-dependent serotonin transporter	Ki	=	2000.0	nM	5.7	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