Compound Detail

CHEMBL2113054

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CNC(=O)c1ccccc1Sc1ccc(C)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113054
Phase	Preclinical
Structure Type	MOL
InChI Key	NXQVAVZAULOMGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.4

MW (Da)

3.41

ALogP

HBA

HBD

72.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.71	8.71	1.9	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.72	6.72	191.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.16	6.16	698.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	1.94	nM	8.71	In vitro inhibition of [3H]citalopram binding to human serotonin transporter exp...	15974579
Sodium-dependent noradrenaline transporter	Ki	=	191.0	nM	6.72	In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expr...	15974579
Sodium-dependent dopamine transporter	Ki	=	698.0	nM	6.16	In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expre...	15974579

PubMed	DOI	Target Context	# Activities
15974579	10.1021/jm050079o	Sodium-dependent serotonin transporter	1
15974579	10.1021/jm050079o	Sodium-dependent dopamine transporter	1
15974579	10.1021/jm050079o	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine