Compound Detail

CHEMBL459732

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CNCCC[C@H](c1cccs1)c1cccc2ccccc12.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL459732
Phase	Preclinical
Structure Type	MOL
InChI Key	RWMJVKUVPIHLMV-FERBBOLQSA-N
Parent Compound	CHEMBL1186353
Active Moiety	CHEMBL1186353

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

5.03

ALogP

HBA

HBD

12.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.1

IC50 1 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transporter CHEMBL6184	Ki	8.1	8.1	7.9	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.4	7.4	39.7	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.33	6.33	466.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transporter	Ki	=	7.9	nM	8.1	Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillati...	19038547
Sodium-dependent serotonin transporter	Ki	=	39.7	nM	7.4	Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by...	19038547
Sodium-dependent dopamine transporter	IC50	=	466.0	nM	6.33	Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid sc...	19038547

PubMed	DOI	Target Context	# Activities
19038547	10.1016/j.bmcl.2008.11.022	Sodium-dependent serotonin transporter	1
19038547	10.1016/j.bmcl.2008.11.022	Transporter	1
19038547	10.1016/j.bmcl.2008.11.022	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine