Compound Detail

CHEMBL247265

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CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CNC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247265
Phase	Preclinical
Structure Type	MOL
InChI Key	JQKPNPNQXMEIDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.4

MW (Da)

4.73

ALogP

HBA

HBD

37.4

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.15

Kd 1 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	8.15	8.15	7.0	1
Histamine H3 receptor CHEMBL264	Kd	7.85	7.85	14.1	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.82	7.82	15.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.58	7.58	26.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	7.0	nM	8.15	Displacement of N-[3H]alpha-methylhistamine from human histamine H3 receptor exp...	17307358
Histamine H3 receptor	Kd	=	14.13	nM	7.85	Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as...	17307358
Sodium-dependent serotonin transporter	Ki	=	15.0	nM	7.82	Binding affinity to rat SERT	17307358
Sodium-dependent serotonin transporter	Ki	=	26.0	nM	7.58	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