Compound Detail

CHEMBL526306

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNC[C@H]1Cc2ccccc2[C@@H]1Oc1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL526306
Phase	Preclinical
Structure Type	MOL
InChI Key	VPTOWUWJWIVXIJ-DYESRHJHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.4

MW (Da)

4.35

ALogP

HBA

HBD

21.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.05	7.05	90.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.4	6.4	400.0	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 serotonin transporter	IC50	=	90.0	nM	7.05	Inhibition of serotonin uptake at human SERT expressed in HEK cells	18667309
Sodium-dependent noradrenaline transporter	IC50	=	400.0	nM	6.4	Inhibition of norepinephrine uptake at human NET 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