Compound Detail

CHEMBL159442

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c1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL159442
Phase	Preclinical
Structure Type	MOL
InChI Key	JZFUGVVDFKRRDX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

4.92

ALogP

HBA

HBD

44.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.77	7.2033	17.0	3
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.51	6.51	309.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	17.0	nM	7.77	Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop...	9057857
Sodium-dependent dopamine transporter	IC50	=	23.0	nM	7.64	Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m...	9057857
Sodium-dependent serotonin transporter	IC50	=	309.0	nM	6.51	Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ...	9057857
Sodium-dependent dopamine transporter	IC50	=	627.0	nM	6.2	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