Compound Detail

CHEMBL349163

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c1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL349163
Phase	Preclinical
Structure Type	MOL
InChI Key	WKFITCNCHMQXOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.6

MW (Da)

5.16

ALogP

HBA

HBD

28.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.85	6.4533	140.0	3
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.07	6.07	845.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	140.0	nM	6.85	Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop...	9057857
Sodium-dependent dopamine transporter	IC50	=	190.0	nM	6.72	Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m...	9057857
Sodium-dependent serotonin transporter	IC50	=	845.0	nM	6.07	Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ...	9057857
Sodium-dependent dopamine transporter	IC50	=	1640.0	nM	5.79	Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-...	9057857

PubMed	DOI	Target Context	# Activities
9057857	10.1021/jm9606599	Sodium-dependent dopamine transporter	4
9057857	10.1021/jm9606599	Monoamine transporters; serotonin & dopamine	2
9057857	10.1021/jm9606599	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine