Compound Detail

CHEMBL257809

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CCN(CC)C(=O)[C@@]1(c2ccc(Br)s2)C[C@H]1CN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257809
Phase	Preclinical
Structure Type	MOL
InChI Key	ISKVOQJXBREYEF-ZANVPECISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.3

MW (Da)

2.60

ALogP

HBA

HBD

46.3

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.54	7.54	29.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.46	6.46	350.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.2	5.2	6300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	29.0	nM	7.54	Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells	18468895
Sodium-dependent serotonin transporter	IC50	=	350.0	nM	6.46	Inhibition of serotonin uptake at human SERT expressed in HEK293 cells	18468895
Sodium-dependent dopamine transporter	IC50	=	6300.0	nM	5.2	Inhibition of dopamine uptake at human DAT expressed in HEK293 cells	18468895

PubMed	DOI	Target Context	# Activities
18468895	10.1016/j.bmcl.2008.04.045	Sodium-dependent noradrenaline transporter	1
18468895	10.1016/j.bmcl.2008.04.045	Sodium-dependent serotonin transporter	1
18468895	10.1016/j.bmcl.2008.04.045	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine