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Compound Detail

CHEMBL375118

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Clc1ccc(C(C2CCCC2)C2CCCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375118
Phase Preclinical
Structure Type MOL
InChI Key ZHNMSSREJSABQA-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

277.8
MW (Da)
4.76
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24ClN
MW 277.84
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.32

Activity Summary

IC50 6 meas. best 7.57
Ki 6 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.57 7.095 27.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.44 6.8 36.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.36 6.68 44.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.42 5.95 380.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.38 5.36 4200.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.34 5.29 4600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 27.0 nM 7.57 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 36.0 nM 7.44 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 44.0 nM 7.36 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 240.0 nM 6.62 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 380.0 nM 6.42 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 690.0 nM 6.16 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 1000.0 nM 6.0 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 3300.0 nM 5.48 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 4200.0 nM 5.38 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 4600.0 nM 5.34 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 4600.0 nM 5.34 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 5700.0 nM 5.24 Displacement of [125I]RTI-55 from human SERT 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