Compound Detail

CHEMBL388255

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COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388255
Phase	Preclinical
Structure Type	MOL
InChI Key	WMVXAQQBRYETCJ-QWHCGFSZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

1.89

ALogP

HBA

HBD

29.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	Ki	4.76	4.76	17400.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	4.44	4.44	36300.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	4.33	4.33	46700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	17400.0	nM	4.76	Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane	17446076
Sodium-dependent noradrenaline transporter	Ki	=	36300.0	nM	4.44	Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane	17446076
Sodium-dependent serotonin transporter	Ki	=	46700.0	nM	4.33	Displacement of [125I]RTI55 from human SERT 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