Compound Detail

CHEMBL3331503

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CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3331503
Phase	Preclinical
Structure Type	MOL
InChI Key	GOHLFHFVKPDRNY-UHFFFAOYSA-N
Parent Compound	CHEMBL3545663
Active Moiety	CHEMBL3545663

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.2

MW (Da)

3.42

ALogP

HBA

HBD

15.3

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.12	8.12	7.6	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.34	7.34	45.2	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.48	6.48	330.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.99	5.99	1020.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.96	5.96	1100.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.63	5.63	2340.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.26	5.26	5500.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.97	4.97	10600.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.49	4.49	32700.0	1

Parameter	Value	Units	Species
AUC	283.33	ng.hr.mL-1	Rattus norvegicus
AUC	271.67	ng.hr.mL-1	Rattus norvegicus
AUC	1000.0	ng.hr.mL-1	Rattus norvegicus
AUC	930.0	ng.hr.mL-1	Rattus norvegicus
CL	168.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	382.97	nM	Rattus norvegicus
F	28.4	%	Rattus norvegicus
MRT	2.062	hr	Rattus norvegicus
T1/2	1.67	hr	Rattus norvegicus
T1/2	2.268	hr	Rattus norvegicus
Tmax	0.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	7.6	nM	8.12	Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by n...	25221656
Sodium-dependent noradrenaline transporter	IC50	=	45.2	nM	7.34	Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Sodium-dependent dopamine transporter	IC50	=	330.0	nM	6.48	Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by ne...	25221656
Cytochrome P450 2C19	IC50	=	1020.0	nM	5.99	Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence ass...	25221656
Cytochrome P450 3A4	IC50	=	1100.0	nM	5.96	Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2D6	IC50	=	2340.0	nM	5.63	Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assa...	25221656
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5500.0	nM	5.26	Inhibition of human ERG expressed in CHO-K1 cells by automated whole-cell patch-...	25221656
Cytochrome P450 1A2	IC50	=	10600.0	nM	4.97	Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assa...	25221656
Cytochrome P450 2C9	IC50	=	32700.0	nM	4.49	Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assa...	25221656

PubMed	DOI	Target Context	# Activities
25221656	10.1021/ml500187a	Rattus norvegicus	14
25221656	10.1021/ml500187a	Salmonella typhimurium	4
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
25221656	10.1021/ml500187a	Nucleic Acid	1

Data from ChEMBL 36 via Core Engine