Compound Detail

CHEMBL3310486

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Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(F)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3310486
Phase	Preclinical
Structure Type	MOL
InChI Key	GVURCJXFYIMVMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.8

MW (Da)

4.35

ALogP

HBA

HBD

21.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.49	7.49	32.5	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.24	7.24	58.1	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.84	6.84	143.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.4	6.4	400.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	6.0	6.0	1000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.89	5.89	1300.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.62	5.62	2400.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	32.5	nM	7.49	Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells aft...	24974340
Sodium-dependent serotonin transporter	IC50	=	58.1	nM	7.24	Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 1...	24974340
Sodium-dependent dopamine transporter	IC50	=	143.0	nM	6.84	Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins b...	24974340
Cytochrome P450 3A4	IC50	=	400.0	nM	6.4	Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescen...	24974340
Cytochrome P450 2D6	IC50	=	1000.0	nM	6.0	Inhibition of recombinant human CYP2D6 preincubated for 5 mins before fluorescen...	24974340
Cytochrome P450 2C19	IC50	=	1300.0	nM	5.89	Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluoresce...	24974340
Cytochrome P450 2C9	IC50	=	2400.0	nM	5.62	Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescen...	24974340
Cytochrome P450 1A2	IC50	=	19000.0	nM	4.72	Inhibition of recombinant human CYP1A2 preincubated for 5 mins before fluorescen...	24974340

PubMed	DOI	Target Context	# Activities
24974340	10.1016/j.bmcl.2014.06.026	Sodium-dependent serotonin transporter	6
24974340	10.1016/j.bmcl.2014.06.026	Sodium-dependent noradrenaline transporter	6
24974340	10.1016/j.bmcl.2014.06.026	Sodium-dependent dopamine transporter	4
24974340	10.1016/j.bmcl.2014.06.026	Liver microsome	1
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 1A2	1
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 2D6	1
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 2C9	1
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 3A4	1
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 2C19	1

Data from ChEMBL 36 via Core Engine