Compound Detail

CHEMBL396754

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CCOC(=O)C1=C(c2cccc([N+](=O)[O-])c2)CCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396754
Phase	Preclinical
Structure Type	MOL
InChI Key	SDIRDYYWJCYZFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

1.90

ALogP

HBA

HBD

81.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.52	5.52	3000.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.0	5.0	10000.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	4.69	4.69	20600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	3000.0	nM	5.52	Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane	17446076
Sodium-dependent noradrenaline transporter	Ki	=	10000.0	nM	5.0	Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane	17446076
Sodium-dependent dopamine transporter	Ki	=	20600.0	nM	4.69	Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane	17446076

PubMed	DOI	Target Context	# Activities
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent dopamine transporter	1
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent serotonin transporter	1
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine