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Compound Detail

CHEMBL219335

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CC(C)CC(c1cccc(Cl)c1)C1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219335
Phase Preclinical
Structure Type MOL
InChI Key BRQZSYKMAXVFLP-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
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

Activity Summary

IC50 6 meas. best 8.55
Ki 6 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.55 7.805 2.8 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.43 7.64 3.7 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.85 7.495 14.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.64 7.055 23.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.06 5.87 870.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.5 5.5 3200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 2.8 nM 8.55 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 3.7 nM 8.43 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 14.0 nM 7.85 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 23.0 nM 7.64 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 73.0 nM 7.14 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 dopamine transporter Ki = 140.0 nM 6.85 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 340.0 nM 6.47 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 870.0 nM 6.06 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 2100.0 nM 5.68 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3200.0 nM 5.5 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3200.0 nM 5.5 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