Compound Detail

CHEMBL497492

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CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1SC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497492
Phase	Preclinical
Structure Type	MOL
InChI Key	AKOJURNFNIUCOV-AEFFLSMTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.4

MW (Da)

3.65

ALogP

HBA

HBD

30.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.35	7.35	45.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.19	6.19	640.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	45.0	nM	7.35	Inhibition of norepinephrine uptake at human NET expressed in HEK cells	18667309
Sodium-dependent serotonin transporter	IC50	=	640.0	nM	6.19	Inhibition of serotonin uptake at human SERT expressed in HEK cells	18667309
Sodium-dependent dopamine transporter	IC50	=	4000.0	nM	5.4	Inhibition of dopamine uptake at human DAT expressed in HEK cells	18667309

PubMed	DOI	Target Context	# Activities
18667309	10.1016/j.bmcl.2008.07.050	Sodium-dependent noradrenaline transporter	1
18667309	10.1016/j.bmcl.2008.07.050	Sodium-dependent serotonin transporter	1
18667309	10.1016/j.bmcl.2008.07.050	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine