Compound Detail

CHEMBL2113055

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CNC(=O)c1ccccc1Sc1ccccc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113055
Phase	Preclinical
Structure Type	MOL
InChI Key	DGOLMTSTXLHVKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.3

MW (Da)

3.11

ALogP

HBA

HBD

72.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.43	7.43	37.5	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.08	7.08	83.4	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.01	6.01	969.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	Ki	=	37.52	nM	7.43	In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expr...	15974579
Sodium-dependent serotonin transporter	Ki	=	83.43	nM	7.08	In vitro inhibition of [3H]citalopram binding to human serotonin transporter exp...	15974579
Sodium-dependent dopamine transporter	Ki	=	969.0	nM	6.01	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