Compound Detail

CHEMBL336920

(R)-DULOXETINE

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CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL336920
Name	(R)-DULOXETINE
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEUITGRIYCTCEM-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

297.4

MW (Da)

4.63

ALogP

HBA

HBD

21.3

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C18H19NOS
MW	297.42
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-0.54

Activity Summary

Ki 8 meas. best 8.6

IC50 4 meas. best 8.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.6	8.6	2.5	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	8.59	8.59	2.6	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.06	8.06	8.8	1
Rattus norvegicus CHEMBL376	Ki	8.06	7.3467	8.8	3
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.88	7.88	13.2	1
Transporter CHEMBL6184	Ki	7.8	7.8	16.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.21	7.21	61.3	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.26	6.26	550.0	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	6.18	6.18	660.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.09	6.09	809.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	2.5	nM	8.6	Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel...	19740668
Sodium-dependent serotonin transporter	IC50	=	2.6	nM	8.59	Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells	19740668
Rattus norvegicus	Ki	=	8.8	nM	8.06	Inhibition of serotonin uptake into rat synaptosomes	14643350
Sodium-dependent serotonin transporter	Ki	=	8.8	nM	8.06	Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by...	19038547
Sodium-dependent noradrenaline transporter	IC50	=	13.2	nM	7.88	Inhibition of [3H]NE reuptake at human NET expressed in HEK cells	19740668
Rattus norvegicus	Ki	=	16.0	nM	7.8	Inhibition of norepinephrine uptake into rat synaptosomes	14643350
Transporter	Ki	=	16.0	nM	7.8	Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillati...	19038547
Sodium-dependent noradrenaline transporter	Ki	=	61.3	nM	7.21	Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell...	19740668
Sodium-dependent dopamine transporter	Ki	=	550.0	nM	6.26	Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cell...	19740668
Sodium-dependent dopamine transporter	IC50	=	660.0	nM	6.18	Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid sc...	19038547
Rattus norvegicus	Ki	=	660.0	nM	6.18	Inhibition of dopamine uptake into rat synaptosomes	14643350
Sodium-dependent dopamine transporter	IC50	=	809.0	nM	6.09	Inhibition of [3H]DA reuptake at human DAT expressed in HEK293 cells	19740668

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4651402	SARS-CoV-2	4
14643350	10.1016/j.bmcl.2003.08.079	Rattus norvegicus	3
19740668	10.1016/j.bmc.2009.08.025	Sodium-dependent dopamine transporter	2
19740668	10.1016/j.bmc.2009.08.025	Sodium-dependent serotonin transporter	2
19740668	10.1016/j.bmc.2009.08.025	Sodium-dependent noradrenaline transporter	2
-	10.6019/CHEMBL4651402	Vero C1008	2
19038547	10.1016/j.bmcl.2008.11.022	Sodium-dependent serotonin transporter	1
19038547	10.1016/j.bmcl.2008.11.022	Transporter	1
19038547	10.1016/j.bmcl.2008.11.022	Sodium-dependent dopamine transporter	1
19740668	10.1016/j.bmc.2009.08.025	3',5'-cyclic-AMP phosphodiesterase 4D	1

Data from ChEMBL 36 via Core Engine