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Compound Detail

CHEMBL219281

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Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219281
Phase Preclinical
Structure Type MOL
InChI Key QUVNADBNAUIISW-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

313.9
MW (Da)
5.20
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.80
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24ClN
MW 313.87
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.01

Activity Summary

IC50 6 meas. best 6.8
Ki 6 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.62 6.89 24.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.8 6.59 160.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.68 6.435 210.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.21 6.19 610.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.19 5.97 640.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.75 5.685 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 24.0 nM 7.62 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 160.0 nM 6.8 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 210.0 nM 6.68 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 420.0 nM 6.38 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 610.0 nM 6.21 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 650.0 nM 6.19 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 640.0 nM 6.19 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 680.0 nM 6.17 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 700.0 nM 6.16 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 1800.0 nM 5.75 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 1800.0 nM 5.75 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 2400.0 nM 5.62 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864

Literature References

PubMed DOI Target Context # Activities
17228864 10.1021/jm0608614 Sodium-dependent dopamine transporter 4
17228864 10.1021/jm0608614 Sodium-dependent serotonin transporter 4
17228864 10.1021/jm0608614 Sodium-dependent noradrenaline transporter 4
17228864 10.1021/jm0608614 Monoamine transporters; Norepinephrine & dopamine 2

Data from ChEMBL 36 via Core Engine