Compound Detail

CHEMBL552341

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NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL552341
Phase	Preclinical
Structure Type	MOL
InChI Key	JEUQNCNSWGGZRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.5

MW (Da)

2.57

ALogP

HBA

HBD

91.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.2	8.2	6.3	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.6	7.6	25.1	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.1	7.1	79.4	1

Parameter	Value	Units	Species
CL	2.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	6.31	nM	8.2	Inhibition of SERT	19592243
Sodium-dependent dopamine transporter	Ki	=	25.12	nM	7.6	Inhibition of DAT	19592243
Sodium-dependent noradrenaline transporter	Ki	=	79.43	nM	7.1	Inhibition of NET	19592243

PubMed	DOI	Target Context	# Activities
19592243	10.1016/j.bmcl.2009.06.076	Caco-2	3
19592243	10.1016/j.bmcl.2009.06.076	Liver microsomes	1
19592243	10.1016/j.bmcl.2009.06.076	Cytochrome P450 2D6	1
19592243	10.1016/j.bmcl.2009.06.076	Cytochrome P450 3A4	1
19592243	10.1016/j.bmcl.2009.06.076	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19592243	10.1016/j.bmcl.2009.06.076	Sodium-dependent dopamine transporter	1
19592243	10.1016/j.bmcl.2009.06.076	Sodium-dependent noradrenaline transporter	1
19592243	10.1016/j.bmcl.2009.06.076	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine