Compound Detail

CHEMBL398009

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COC(=O)C1=C(c2ccc(Cl)cc2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398009
Phase	Preclinical
Structure Type	MOL
InChI Key	KLBBBQNCHMPXRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.8

MW (Da)

4.23

ALogP

HBA

HBD

26.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.66	5.24	2200.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	4.7	4.39	20000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	2200.0	nM	5.66	Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane	17446076
Sodium-dependent dopamine transporter	Ki	=	15000.0	nM	4.82	Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane	17446076
Sodium-dependent noradrenaline transporter	Ki	=	20000.0	nM	4.7	Inhibition of [3H]DA uptake in human NET expressed in COS1 cell membrane	17446076
Sodium-dependent noradrenaline transporter	Ki	=	84000.0	nM	4.08	Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane	17446076

PubMed	DOI	Target Context	# Activities
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent dopamine transporter	2
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent serotonin transporter	2
17446076	10.1016/j.bmc.2007.03.069	Sodium-dependent noradrenaline transporter	2

Data from ChEMBL 36 via Core Engine