Compound Detail

CHEMBL203562

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CCCC(C(=O)c1ccc(CO)cc1)N1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL203562
Phase	Preclinical
Structure Type	MOL
InChI Key	FDCLNKXJEZCPEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.4

MW (Da)

2.63

ALogP

HBA

HBD

40.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.91

Ki 2 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.91	7.91	12.4	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.35	7.35	44.3	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.31	7.31	48.7	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.82	6.82	150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	12.4	nM	7.91	Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell...	16480278
Sodium-dependent dopamine transporter	IC50	=	44.3	nM	7.35	Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells	16480278
Sodium-dependent dopamine transporter	Ki	=	48.7	nM	7.31	Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells	16480278
Sodium-dependent noradrenaline transporter	Ki	=	150.0	nM	6.82	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