Compound Detail

CHEMBL1642903

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NC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1642903
Phase	Preclinical
Structure Type	MOL
InChI Key	AUOZLNRXVPELRP-XHDPSFHLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.2

MW (Da)

4.65

ALogP

HBA

HBD

26.0

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.72	7.72	19.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.96	6.96	111.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.59	6.59	257.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	19.0	nM	7.72	Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by ...	21093273
Sodium-dependent dopamine transporter	IC50	=	111.0	nM	6.96	Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by sci...	21093273
Sodium-dependent noradrenaline transporter	IC50	=	257.0	nM	6.59	Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells b...	21093273

PubMed	DOI	Target Context	# Activities
21093273	10.1016/j.bmc.2010.10.034	Sodium-dependent serotonin transporter	1
21093273	10.1016/j.bmc.2010.10.034	Sodium-dependent noradrenaline transporter	1
21093273	10.1016/j.bmc.2010.10.034	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine