Compound Detail

CHEMBL2113217

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C#CCC(C(=O)c1ccc(C)cc1)N1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113217
Phase	Preclinical
Structure Type	MOL
InChI Key	RRFLDGUEDAERPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.3

MW (Da)

2.67

ALogP

HBA

HBD

20.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.64

Ki 2 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.64	6.64	231.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.46	6.46	350.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.64	5.64	2310.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.39	5.39	4100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	231.0	nM	6.64	Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells	16480278
Sodium-dependent noradrenaline transporter	IC50	=	350.0	nM	6.46	Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell...	16480278
Sodium-dependent dopamine transporter	Ki	=	2310.0	nM	5.64	Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells	16480278
Sodium-dependent noradrenaline transporter	Ki	=	4100.0	nM	5.39	Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells	16480278

PubMed	DOI	Target Context	# Activities
16480278	10.1021/jm050797a	Sodium-dependent dopamine transporter	2
16480278	10.1021/jm050797a	Sodium-dependent noradrenaline transporter	2
16480278	10.1021/jm050797a	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine