Compound Detail

CHEMBL4074417

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CC(=O)c1cccc(-c2nnnn2CCN2CCC(Cc3ccccc3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4074417
Phase	Preclinical
Structure Type	MOL
InChI Key	DWFZYLFXZNEFKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

3.50

ALogP

HBA

HBD

63.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.51	5.51	3080.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.39	5.39	4050.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	4.84	4.84	14600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	3080.0	nM	5.51	Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liq...	28807575
Sodium-dependent serotonin transporter	IC50	=	4050.0	nM	5.39	Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by ...	28807575
Sodium-dependent dopamine transporter	IC50	=	14600.0	nM	4.84	Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liq...	28807575

PubMed	DOI	Target Context	# Activities
28807575	10.1016/j.bmc.2017.07.046	Sodium-dependent serotonin transporter	2
28807575	10.1016/j.bmc.2017.07.046	Sodium-dependent noradrenaline transporter	2
28807575	10.1016/j.bmc.2017.07.046	Sodium-dependent dopamine transporter	2

Data from ChEMBL 36 via Core Engine