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Compound Detail

CHEMBL220195

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COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220195
Phase Preclinical
Structure Type MOL
InChI Key JUKMAYKVHWKRKY-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

302.2
MW (Da)
3.39
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17Cl2NO2
MW 302.20
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.22

Activity Summary

IC50 6 meas. best 8.0
Ki 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.85 7.95 1.4 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.0 7.36 10.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.85 6.615 14.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.64 6.87 23.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.27 6.115 540.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.8 5.7 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1.4 nM 8.85 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 10.0 nM 8.0 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 14.0 nM 7.85 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 23.0 nM 7.64 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 90.0 nM 7.05 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 190.0 nM 6.72 Inhibition of [3H]NE uptake into human NET 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 dopamine transporter IC50 = 800.0 nM 6.1 Inhibition of [3H]DA uptake at human DAT 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
Sodium-dependent serotonin transporter Ki = 2500.0 nM 5.6 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 4200.0 nM 5.38 Displacement of [125I]RTI-55 from human NET 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