Compound Detail

CHEMBL523574

Enter ChEMBL ID:

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

CNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL523574
Phase	Preclinical
Structure Type	MOL
InChI Key	PXFCLZUOFIJVNC-KBXCAEBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

4.06

ALogP

HBA

HBD

21.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.37	6.37	430.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.51	5.51	3100.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.12	5.12	7500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	430.0	nM	6.37	Inhibition of norepinephrine uptake at human NET expressed in HEK cells	18667309
Sodium-dependent serotonin transporter	IC50	=	3100.0	nM	5.51	Inhibition of serotonin uptake at human SERT expressed in HEK cells	18667309
Sodium-dependent dopamine transporter	IC50	=	7500.0	nM	5.12	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