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Compound Detail

CHEMBL441864

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Clc1ccc(C(CCCc2ccccc2)C2CCCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441864
Phase Preclinical
Structure Type MOL
InChI Key FZAYBHQQLZFDLP-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

327.9
MW (Da)
5.59
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.73
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClN
MW 327.90
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.05

Activity Summary

IC50 6 meas. best 6.54
Ki 6 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.54 6.195 290.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.36 5.95 440.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.31 6.065 490.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.22 5.995 600.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.16 5.99 700.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.92 5.86 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 290.0 nM 6.54 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 440.0 nM 6.36 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 490.0 nM 6.31 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 600.0 nM 6.22 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 700.0 nM 6.16 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1200.0 nM 5.92 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 1400.0 nM 5.85 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 1500.0 nM 5.82 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 1500.0 nM 5.82 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1600.0 nM 5.8 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 1700.0 nM 5.77 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 2900.0 nM 5.54 Displacement of [125I]RTI-55 from human DAT 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