Compound Detail

CHEMBL440584

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CNCc1cnc(C)cc1Oc1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL440584
Phase	Preclinical
Structure Type	MOL
InChI Key	NVIWIEFWADBWQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.7

MW (Da)

3.56

ALogP

HBA

HBD

34.1

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.06	7.06	88.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.59	6.59	255.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.08	6.08	834.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	88.0	nM	7.06	Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells	18313294
Sodium-dependent noradrenaline transporter	Ki	=	255.0	nM	6.59	Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfect...	18313294
Sodium-dependent dopamine transporter	Ki	=	834.0	nM	6.08	Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells	18313294

PubMed	DOI	Target Context	# Activities
18313294	10.1016/j.bmcl.2008.02.036	Sodium-dependent dopamine transporter	1
18313294	10.1016/j.bmcl.2008.02.036	Sodium-dependent noradrenaline transporter	1
18313294	10.1016/j.bmcl.2008.02.036	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine