Compound Detail

CHEMBL3310478

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Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3310478
Phase	Preclinical
Structure Type	MOL
InChI Key	LTRGRJOIAIYRCQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.2

MW (Da)

4.86

ALogP

HBA

HBD

21.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.47	7.47	33.7	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.14	7.14	71.9	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.89	6.89	129.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	33.7	nM	7.47	Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells aft...	24974340
Sodium-dependent serotonin transporter	IC50	=	71.9	nM	7.14	Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 1...	24974340
Sodium-dependent dopamine transporter	IC50	=	129.0	nM	6.89	Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins b...	24974340

PubMed	DOI	Target Context	# Activities
24974340	10.1016/j.bmcl.2014.06.026	Sodium-dependent serotonin transporter	6
24974340	10.1016/j.bmcl.2014.06.026	Sodium-dependent noradrenaline transporter	6
24974340	10.1016/j.bmcl.2014.06.026	Sodium-dependent dopamine transporter	4

Data from ChEMBL 36 via Core Engine