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Compound Detail

CHEMBL219649

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CCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219649
Phase Preclinical
Structure Type MOL
InChI Key USGRALLMTYXJMV-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

286.2
MW (Da)
5.02
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.82
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21Cl2N
MW 286.25
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.08

Activity Summary

IC50 6 meas. best 8.35
Ki 6 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 9.01 8.19 1.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.41 7.965 3.9 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.35 7.705 4.5 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.09 7.71 8.1 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.75 6.5 180.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.35 6.05 450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 0.97 nM 9.01 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 3.9 nM 8.41 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 4.5 nM 8.35 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 8.1 nM 8.09 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 30.0 nM 7.52 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 43.0 nM 7.37 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 47.0 nM 7.33 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 88.0 nM 7.06 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 180.0 nM 6.75 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 450.0 nM 6.35 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 560.0 nM 6.25 Inhibition of [3H]5-HT uptake into human SERT 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

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