Compound Detail

CHEMBL1813474

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Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1813474
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOSQXAHBYHMVCA-GXFFZTMASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.2

MW (Da)

3.63

ALogP

HBA

HBD

12.0

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.85	6.85	141.2	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.68	6.68	208.9	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.3	6.3	501.2	1
Cytochrome P450 1A CHEMBL3544905	IC50	6.28	6.28	530.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.72	5.72	1900.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.61	5.61	2470.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.4	5.4	4010.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.19	5.19	6400.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.04	5.04	9170.0	1

Parameter	Value	Units	Species
T1/2	0.3667	hr	Homo sapiens
T1/2	0.9333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	141.25	nM	6.85	Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells	21739935
Sodium-dependent noradrenaline transporter	IC50	=	208.93	nM	6.68	Inhibition of norepinephrine reuptake at NET expressed in MDCK cells	21739935
Sodium-dependent serotonin transporter	IC50	=	501.19	nM	6.3	Inhibition of serotonin reuptake at SERT expressed in HEK293 cells	21739935
Cytochrome P450 1A	IC50	=	530.0	nM	6.28	Inhibition of CYP1A in human liver microsomes by LC-MS/MS analysis	21739935
Cytochrome P450 2C19	IC50	=	1900.0	nM	5.72	Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis	21739935
Cytochrome P450 2D6	IC50	=	2470.0	nM	5.61	Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis	21739935
Cytochrome P450 2C9	IC50	=	4010.0	nM	5.4	Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis	21739935
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	6400.0	nM	5.19	Inhibition of human ERG expressed in CHO cells by high throughput single cell pl...	21739935
Cytochrome P450 3A4	IC50	=	9170.0	nM	5.04	Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis	21739935

PubMed	DOI	Target Context	# Activities
21739935	10.1021/jm101312a	Sodium-dependent serotonin transporter	1
21739935	10.1021/jm101312a	Sodium-dependent noradrenaline transporter	1
21739935	10.1021/jm101312a	Sodium-dependent dopamine transporter	1
21739935	10.1021/jm101312a	Liver microsomes	1
21739935	10.1021/jm101312a	Liver	1
21739935	10.1021/jm101312a	Cytochrome P450 1A	1
21739935	10.1021/jm101312a	Cytochrome P450 2C9	1
21739935	10.1021/jm101312a	Cytochrome P450 2C19	1
21739935	10.1021/jm101312a	Cytochrome P450 2D6	1
21739935	10.1021/jm101312a	Cytochrome P450 3A4	1
21739935	10.1021/jm101312a	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine