Compound Detail

CHEMBL3310484

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Fc1cc(C(CC2CNC2)Oc2ccccc2F)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3310484
Phase	Preclinical
Structure Type	MOL
InChI Key	GVIKXRIOBFGDFP-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 9 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.8	7.8	15.9	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.33	7.33	46.3	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.19	7.19	63.9	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.6	6.6	250.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.15	6.15	710.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.85	5.85	1410.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.66	5.66	2200.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.06	5.06	8700.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.36	4.36	44000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	15.9	nM	7.8	Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells aft...	24974340
Sodium-dependent serotonin transporter	IC50	=	46.3	nM	7.33	Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 1...	24974340
Sodium-dependent dopamine transporter	IC50	=	63.9	nM	7.19	Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins b...	24974340
Cytochrome P450 2C19	IC50	=	250.0	nM	6.6	Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluoresce...	24974340
Cytochrome P450 3A4	IC50	=	710.0	nM	6.15	Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescen...	24974340
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1410.0	nM	5.85	Inhibition of human ERG expressed in CHO-K1 cells by patch-clamp electrophysiolo...	24974340
Cytochrome P450 2C9	IC50	=	2200.0	nM	5.66	Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescen...	24974340
Cytochrome P450 2D6	IC50	=	8700.0	nM	5.06	Inhibition of recombinant human CYP2D6 preincubated for 5 mins before fluorescen...	24974340
Cytochrome P450 1A2	IC50	=	44000.0	nM	4.36	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	Unchecked	3
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 1A2	2
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 2D6	2
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 2C9	2
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 3A4	2
24974340	10.1016/j.bmcl.2014.06.026	Cytochrome P450 2C19	2
24974340	10.1016/j.bmcl.2014.06.026	Liver microsome	1
24974340	10.1016/j.bmcl.2014.06.026	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine