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Compound Detail

CHEMBL387117

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CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387117
Phase Preclinical
Structure Type MOL
InChI Key FRKGVKAPAMAQSO-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
5.61
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.70
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 C17H25Cl2N
MW 314.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.05

Activity Summary

IC50 6 meas. best 7.89
Ki 6 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.18 7.77 6.6 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.89 7.62 13.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.55 7.275 28.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.72 6.45 190.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.89 5.855 1300.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.85 5.735 1400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 6.6 nM 8.18 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 13.0 nM 7.89 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 28.0 nM 7.55 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 44.0 nM 7.36 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 45.0 nM 7.35 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 100.0 nM 7.0 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 190.0 nM 6.72 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 660.0 nM 6.18 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 1300.0 nM 5.89 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1400.0 nM 5.85 Inhibition of [3H]5-HT uptake into human SERT 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 serotonin transporter IC50 = 2400.0 nM 5.62 Inhibition of [3H]5-HT uptake into 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