Compound Detail

CHEMBL246127

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CCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246127
Phase	Preclinical
Structure Type	MOL
InChI Key	IUSJINNBGHLFTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.6

MW (Da)

4.87

ALogP

HBA

HBD

24.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.57	8.57	2.7	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.33	8.33	4.7	1
Histamine H3 receptor CHEMBL264	Ki	8.14	8.14	7.3	1

Parameter	Value	Units	Species
CL	29.9	mL.min-1.kg-1	Rattus norvegicus
F	11.0	%	Rattus norvegicus
T1/2	10.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	2.7	nM	8.57	Binding affinity at rat SERT	17127059
Sodium-dependent serotonin transporter	Ki	=	4.7	nM	8.33	Binding affinity at human SERT	17127059
Histamine H3 receptor	Ki	=	7.3	nM	8.14	Binding affinity at human histamine H3 receptor	17127059

PubMed	DOI	Target Context	# Activities
17127059	10.1016/j.bmcl.2006.11.036	Rattus norvegicus	4
17127059	10.1016/j.bmcl.2006.11.036	Sodium-dependent serotonin transporter	2
17127059	10.1016/j.bmcl.2006.11.036	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine