Compound Detail

CHEMBL446570

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CN[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL446570
Phase	Preclinical
Structure Type	MOL
InChI Key	WPKZZLMFEYGCJR-WBVHZDCISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

3.78

ALogP

HBA

HBD

21.3

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.18	6.18	660.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.85	5.85	1400.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	660.0	nM	6.18	Inhibition of norepinephrine uptake at human NET in human HEK293 cells	18550369
Sodium-dependent serotonin transporter	IC50	=	1400.0	nM	5.85	Inhibition of serotonin uptake at human SERT in human HEK293 cells	18550369
Sodium-dependent dopamine transporter	IC50	=	4600.0	nM	5.34	Inhibition of dopamine uptake at human DAT in human HEK293 cells	18550369

PubMed	DOI	Target Context	# Activities
18550369	10.1016/j.bmcl.2008.05.057	Sodium-dependent noradrenaline transporter	1
18550369	10.1016/j.bmcl.2008.05.057	Sodium-dependent serotonin transporter	1
18550369	10.1016/j.bmcl.2008.05.057	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine