Compound Detail

CHEMBL3331469

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Cl.c1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331469
Phase	Preclinical
Structure Type	MOL
InChI Key	YYZODXXLBSUZSX-UHFFFAOYSA-N
Parent Compound	CHEMBL3545699
Active Moiety	CHEMBL3545699

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

3.82

ALogP

HBA

HBD

15.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2D6 CHEMBL289	IC50	8.0	8.0	10.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.92	7.92	11.9	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.57	6.57	270.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.48	6.48	333.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.17	6.17	678.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.88	5.88	1330.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.5	5.5	3130.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.9	4.9	12700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2D6	IC50	=	10.0	nM	8.0	Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assa...	25221656
Sodium-dependent serotonin transporter	IC50	=	11.9	nM	7.92	Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by n...	25221656
Cytochrome P450 2C19	IC50	=	270.0	nM	6.57	Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence ass...	25221656
Sodium-dependent noradrenaline transporter	IC50	=	333.0	nM	6.48	Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Sodium-dependent dopamine transporter	IC50	=	678.0	nM	6.17	Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Cytochrome P450 3A4	IC50	=	1330.0	nM	5.88	Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2C9	IC50	=	3130.0	nM	5.5	Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 1A2	IC50	=	12700.0	nM	4.9	Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assa...	25221656

PubMed	DOI	Target Context	# Activities
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	Unchecked	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

Data from ChEMBL 36 via Core Engine