Compound Detail

CHEMBL159657

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c1ccc(C(OCCN2CCN(CCc3cccc4ccccc34)CC2)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL159657
Phase	Preclinical
Structure Type	MOL
InChI Key	BNSSSICMNJSJOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.6

MW (Da)

5.81

ALogP

HBA

HBD

15.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.38	6.8867	42.0	3
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.33	6.33	462.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	42.0	nM	7.38	Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop...	9057857
Sodium-dependent dopamine transporter	IC50	=	92.0	nM	7.04	Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m...	9057857
Sodium-dependent serotonin transporter	IC50	=	462.0	nM	6.33	Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ...	9057857
Sodium-dependent dopamine transporter	IC50	=	578.0	nM	6.24	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