Compound Detail

CHEMBL3331502

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Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331502
Phase	Preclinical
Structure Type	MOL
InChI Key	AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Parent Compound	CHEMBL3545695
Active Moiety	CHEMBL3545695

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.2

MW (Da)

4.22

ALogP

HBA

HBD

15.3

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.96	7.96	11.1	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.75	7.75	17.6	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.93	6.93	118.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.36	6.36	440.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	6.24	6.24	570.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	6.21	6.21	620.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.1	6.1	800.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.73	5.73	1880.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.49	4.49	32700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	11.1	nM	7.96	Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by n...	25221656
Sodium-dependent noradrenaline transporter	IC50	=	17.6	nM	7.75	Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Sodium-dependent dopamine transporter	IC50	=	118.0	nM	6.93	Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Cytochrome P450 2C9	IC50	=	440.0	nM	6.36	Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 1A2	IC50	=	570.0	nM	6.24	Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2D6	IC50	=	620.0	nM	6.21	Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2C19	IC50	=	800.0	nM	6.1	Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence ass...	25221656
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1880.0	nM	5.73	Inhibition of human ERG expressed in CHO-K1 cells by automated whole-cell patch-...	25221656
Cytochrome P450 3A4	IC50	=	32700.0	nM	4.49	Inhibition of human recombinant CYP3A4 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