Compound Detail

CHEMBL589179

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Cc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL589179
Phase	Preclinical
Structure Type	MOL
InChI Key	ASGNFMOFCHAUOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.4

MW (Da)

4.56

ALogP

HBA

HBD

47.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.92	7.92	12.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.39	6.39	406.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.44	5.44	3604.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	12.0	nM	7.92	Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells	19926484
Sodium-dependent noradrenaline transporter	Ki	=	406.0	nM	6.39	Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells	19926484
Sodium-dependent dopamine transporter	Ki	=	3604.0	nM	5.44	Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells	19926484

PubMed	DOI	Target Context	# Activities
19926484	10.1016/j.bmc.2009.10.062	Sodium-dependent serotonin transporter	1
19926484	10.1016/j.bmc.2009.10.062	Sodium-dependent noradrenaline transporter	1
19926484	10.1016/j.bmc.2009.10.062	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine