Compound Detail

CHEMBL392429

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CN1Cc2cc(OCCCN3CCCCC3)ncc2C(c2cccc(Cl)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL392429
Phase	Preclinical
Structure Type	MOL
InChI Key	GQEPEMYIRJCODM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.0

MW (Da)

4.57

ALogP

HBA

HBD

28.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.15

Kd 1 meas. best 8.01

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	8.01	8.01	9.8	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.84	6.84	144.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.08	6.08	826.0	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	=	9.772	nM	8.01	Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as...	17307358
Sodium-dependent serotonin transporter	Ki	=	144.0	nM	6.84	Binding affinity to rat SERT	17307358
Sodium-dependent serotonin transporter	Ki	=	826.0	nM	6.08	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