Compound Detail

CHEMBL1642897

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CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1642897
Phase	Preclinical
Structure Type	MOL
InChI Key	KDERKEZKMQCRPQ-DZGCQCFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.2

MW (Da)

4.66

ALogP

HBA

HBD

12.0

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.14	7.14	73.0	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.14	7.14	72.0	2
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.97	6.97	107.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.8	5.8	1600.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.56	5.56	2780.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.99	4.99	10150.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.77	4.77	17100.0	1

Parameter	Value	Units	Species
T1/2	5.0	hr	Homo sapiens
T1/2	5.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	73.0	nM	7.14	Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells b...	21093273
Sodium-dependent dopamine transporter	IC50	=	72.0	nM	7.14	Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by sci...	21093273
Sodium-dependent noradrenaline transporter	IC50	=	73.0	nM	7.14	Inhibition of human recombinant norepinephrine transporter	21095126
Sodium-dependent dopamine transporter	IC50	=	72.0	nM	7.14	Inhibition of human recombinant dopamine transporter	21095126
Sodium-dependent serotonin transporter	IC50	=	107.0	nM	6.97	Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by ...	21093273
Sodium-dependent serotonin transporter	IC50	=	107.0	nM	6.97	Inhibition of human recombinant 5HT transporter	21095126
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1600.0	nM	5.8	Inhibition of human ERG	21093273
Cytochrome P450 2D6	IC50	=	2780.0	nM	5.56	Inhibition of CYP2D6	21093273
Cytochrome P450 2C19	IC50	=	10150.0	nM	4.99	Inhibition of CYP2C19	21093273
Cytochrome P450 3A4	IC50	=	17100.0	nM	4.77	Inhibition of CYP3A4	21093273

PubMed	DOI	Target Context	# Activities
21093273	10.1016/j.bmc.2010.10.034	ADMET	5
21093273	10.1016/j.bmc.2010.10.034	Mus musculus	5
21093273	10.1016/j.bmc.2010.10.034	Plasma	4
21093273	10.1016/j.bmc.2010.10.034	Sodium-dependent serotonin transporter	1
21093273	10.1016/j.bmc.2010.10.034	Sodium-dependent noradrenaline transporter	1
21093273	10.1016/j.bmc.2010.10.034	Sodium-dependent dopamine transporter	1
21093273	10.1016/j.bmc.2010.10.034	Liver microsomes	1
21093273	10.1016/j.bmc.2010.10.034	Cytochrome P450 2C9	1
21093273	10.1016/j.bmc.2010.10.034	Cytochrome P450 2D6	1
21093273	10.1016/j.bmc.2010.10.034	Cytochrome P450 3A4	1
21093273	10.1016/j.bmc.2010.10.034	Voltage-gated inwardly rectifying potassium channel KCNH2	1
21093273	10.1016/j.bmc.2010.10.034	Brain	1
21093273	10.1016/j.bmc.2010.10.034	Cytochrome P450 2C19	1
21095126	10.1016/j.bmcl.2010.10.086	Sodium-dependent serotonin transporter	1
21095126	10.1016/j.bmcl.2010.10.086	Sodium-dependent noradrenaline transporter	1
21095126	10.1016/j.bmcl.2010.10.086	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine