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Compound Detail

CHEMBL220247

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CC(C)CC(c1ccc(Cl)cc1)C1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220247
Phase Preclinical
Structure Type MOL
InChI Key UWHKVOABKKOHHU-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

265.8
MW (Da)
4.61
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClN
MW 265.83
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.18

Activity Summary

IC50 6 meas. best 8.07
Ki 6 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.07 7.245 8.6 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.8 7.285 16.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.92 6.52 120.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.31 6.29 490.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.08 5.715 840.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.37 5.3 4300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 8.6 nM 8.07 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 16.0 nM 7.8 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 120.0 nM 6.92 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 170.0 nM 6.77 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 380.0 nM 6.42 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 490.0 nM 6.31 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 540.0 nM 6.27 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 750.0 nM 6.12 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 840.0 nM 6.08 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 4300.0 nM 5.37 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 4500.0 nM 5.35 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 5900.0 nM 5.23 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
17228864 10.1021/jm0608614 Mus musculus 1

Data from ChEMBL 36 via Core Engine