Compound Detail

CHEMBL243141

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CCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL243141
Phase	Preclinical
Structure Type	MOL
InChI Key	GKCCZGXUGNBNGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.2

MW (Da)

3.30

ALogP

HBA

HBD

38.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.66	6.66	217.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.04	6.04	922.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	217.0	nM	6.66	Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane	17446076
Sodium-dependent dopamine transporter	Ki	=	922.0	nM	6.04	Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane	17446076
Sodium-dependent noradrenaline transporter	Ki	=	2500.0	nM	5.6	Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane	17446076

PubMed	DOI	Target Context	# Activities
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent dopamine transporter	1
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent serotonin transporter	1
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine