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Compound Detail

CHEMBL376852

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CCC(c1ccc(Cl)cc1)C1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376852
Phase Preclinical
Structure Type MOL
InChI Key CJUVIUZOUUBMJB-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

237.8
MW (Da)
3.98
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 C14H20ClN
MW 237.77
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.03

Activity Summary

IC50 6 meas. best 7.64
Ki 5 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.64 6.595 23.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.43 6.59 37.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.68 6.285 210.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.44 6.44 360.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.62 5.505 2400.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.38 5.245 4200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 37.0 nM 7.43 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 210.0 nM 6.68 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 360.0 nM 6.44 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 1300.0 nM 5.89 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 1800.0 nM 5.75 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 2400.0 nM 5.62 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 2800.0 nM 5.55 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 4100.0 nM 5.39 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 4200.0 nM 5.38 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 7800.0 nM 5.11 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