Compound Detail

CHEMBL242920

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COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(I)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242920
Phase	Preclinical
Structure Type	MOL
InChI Key	MXCAKGCIGZRYGJ-QWHCGFSZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.2

MW (Da)

2.50

ALogP

HBA

HBD

29.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.9	5.9	1250.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.64	5.64	2300.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.55	5.55	2810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	1250.0	nM	5.9	Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane	17446076
Sodium-dependent noradrenaline transporter	Ki	=	2300.0	nM	5.64	Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane	17446076
Sodium-dependent serotonin transporter	Ki	=	2810.0	nM	5.55	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