Compound Detail

CHEMBL3331484

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Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331484
Phase	Preclinical
Structure Type	MOL
InChI Key	AMGZVHXDDMROJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.2

MW (Da)

2.93

ALogP

HBA

HBD

15.3

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.94	6.94	114.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.58	6.58	265.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.32	6.32	479.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.3	6.3	500.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.68	5.68	2100.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.33	5.33	4710.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.09	5.09	8080.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.89	4.89	12900.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.71	4.71	19300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	114.0	nM	6.94	Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by n...	25221656
Sodium-dependent dopamine transporter	IC50	=	265.0	nM	6.58	Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Sodium-dependent noradrenaline transporter	IC50	=	479.0	nM	6.32	Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Cytochrome P450 3A4	IC50	=	500.0	nM	6.3	Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2D6	IC50	=	2100.0	nM	5.68	Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assa...	25221656
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4710.0	nM	5.33	Inhibition of human ERG expressed in CHO-K1 cells by automated whole-cell patch-...	25221656
Cytochrome P450 2C19	IC50	=	8080.0	nM	5.09	Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence ass...	25221656
Cytochrome P450 2C9	IC50	=	12900.0	nM	4.89	Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 1A2	IC50	=	19300.0	nM	4.71	Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assa...	25221656

PubMed	DOI	Target Context	# Activities
25221656	10.1021/ml500187a	Unchecked	3
25221656	10.1021/ml500187a	Sodium-dependent serotonin transporter	2
25221656	10.1021/ml500187a	Sodium-dependent noradrenaline transporter	2
25221656	10.1021/ml500187a	Sodium-dependent dopamine transporter	2
25221656	10.1021/ml500187a	Liver microsome	1
25221656	10.1021/ml500187a	Cytochrome P450 1A2	1
25221656	10.1021/ml500187a	Cytochrome P450 2D6	1
25221656	10.1021/ml500187a	Cytochrome P450 2C9	1
25221656	10.1021/ml500187a	Cytochrome P450 3A4	1
25221656	10.1021/ml500187a	Cytochrome P450 2C19	1
25221656	10.1021/ml500187a	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine