Compound Detail

CHEMBL388760

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CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL388760
Phase	Preclinical
Structure Type	MOL
InChI Key	WUFOGTRCLDMXRM-RYTRXMBJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.0

MW (Da)

6.11

ALogP

HBA

HBD

59.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.3

Ki 4 meas. best 8.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	8.3	8.3	5.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	8.11	8.11	7.7	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.35	7.35	45.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.52	6.52	301.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.19	6.19	650.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.13	6.13	740.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.79	5.79	1610.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.6	5.6	2510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	5.0	nM	8.3	Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain	17602602
Sodium-dependent dopamine transporter	Ki	=	7.7	nM	8.11	Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins	17602602
Sodium-dependent dopamine transporter	IC50	=	45.0	nM	7.35	Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake	17602602
Sodium-dependent serotonin transporter	Ki	=	301.0	nM	6.52	Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain	17602602
Sodium-dependent noradrenaline transporter	IC50	=	650.0	nM	6.19	Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake	17602602
Sodium-dependent serotonin transporter	Ki	=	740.0	nM	6.13	Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 min...	17602602
Sodium-dependent serotonin transporter	IC50	=	1610.0	nM	5.79	Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake	17602602
Sodium-dependent noradrenaline transporter	Ki	=	2510.0	nM	5.6	Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins	17602602

PubMed	DOI	Target Context	# Activities
17602602	10.1021/jm0703035	Sodium-dependent dopamine transporter	3
17602602	10.1021/jm0703035	Sodium-dependent serotonin transporter	3
17602602	10.1021/jm0703035	Sodium-dependent noradrenaline transporter	2
17602602	10.1021/jm0703035	Norepinephrine transporter	1

Data from ChEMBL 36 via Core Engine