Compound Detail

CHEMBL4099475

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CC(=O)c1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4099475
Phase	Preclinical
Structure Type	MOL
InChI Key	RQLILZDOWGEUMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

3.89

ALogP

HBA

HBD

63.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.27	6.27	540.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.52	5.52	3000.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.3	5.3	5040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	540.0	nM	6.27	Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by ...	28807575
Sodium-dependent noradrenaline transporter	IC50	=	3000.0	nM	5.52	Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liq...	28807575
Sodium-dependent dopamine transporter	IC50	=	5040.0	nM	5.3	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