Compound Detail

CHEMBL202410

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL202410
Phase	Preclinical
Structure Type	MOL
InChI Key	JREHJCKVQXOMFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

243.3

MW (Da)

3.22

ALogP

HBA

HBD

20.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.26

Ki 2 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.26	7.26	55.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.06	7.06	88.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.04	7.04	90.5	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	55.0	nM	7.26	Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells	16480278
Sodium-dependent noradrenaline transporter	IC50	=	88.0	nM	7.06	Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell...	16480278
Sodium-dependent dopamine transporter	Ki	=	90.5	nM	7.04	Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells	16480278
Sodium-dependent noradrenaline transporter	Ki	=	1400.0	nM	5.85	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