Compound Detail

CHEMBL3331507

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Clc1cccc(N(Cc2ccc3ccccc3c2)C2CNC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331507
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEIUBTWYEVLKJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.8

MW (Da)

4.47

ALogP

HBA

HBD

15.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.0	7.0	99.9	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.41	6.41	394.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.3	6.3	500.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.28	6.28	531.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.48	5.48	3340.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.15	5.15	7060.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.86	4.86	13700.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.86	4.86	13900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	99.9	nM	7.0	Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by n...	25221656
Sodium-dependent dopamine transporter	IC50	=	394.0	nM	6.41	Inhibition of human DAT 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
Sodium-dependent noradrenaline transporter	IC50	=	531.0	nM	6.28	Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Cytochrome P450 2C9	IC50	=	3340.0	nM	5.48	Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2C19	IC50	=	7060.0	nM	5.15	Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence ass...	25221656
Cytochrome P450 1A2	IC50	=	13900.0	nM	4.86	Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2D6	IC50	=	13700.0	nM	4.86	Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assa...	25221656

PubMed	DOI	Target Context	# Activities
25221656	10.1021/ml500187a	Unchecked	2
25221656	10.1021/ml500187a	Sodium-dependent serotonin transporter	1
25221656	10.1021/ml500187a	Sodium-dependent noradrenaline transporter	1
25221656	10.1021/ml500187a	Sodium-dependent dopamine transporter	1
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

Data from ChEMBL 36 via Core Engine