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Compound Detail

CHEMBL218999

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

Basic Information

ChEMBL ID CHEMBL218999
Phase Preclinical
Structure Type MOL
InChI Key MXBQNIQYUCTYND-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
5.27
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.80
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 C16H23Cl2N
MW 300.27
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.02

Activity Summary

IC50 6 meas. best 8.26
Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 9.0 8.255 1.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.26 8.075 5.5 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.05 7.885 9.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.6 7.26 25.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.54 6.25 290.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.35 6.075 450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1.0 nM 9.0 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 5.5 nM 8.26 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 9.0 nM 8.05 Inhibition of [3H]NE uptake into human NET 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 = 19.0 nM 7.72 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 25.0 nM 7.6 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 31.0 nM 7.51 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 120.0 nM 6.92 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 290.0 nM 6.54 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 = 1100.0 nM 5.96 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 1600.0 nM 5.8 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