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Compound Detail

CHEMBL374634

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

Basic Information

ChEMBL ID CHEMBL374634
Phase Preclinical
Structure Type MOL
InChI Key CCEQAXVCJWOVQY-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
5.41
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.77
QED
1
Ro5 Violations
5
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 -0.05

Activity Summary

IC50 6 meas. best 8.24
Ki 6 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.64 8.09 2.3 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.24 7.705 5.7 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.92 7.715 12.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.57 7.385 27.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.26 6.055 550.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.96 5.925 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2.3 nM 8.64 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 5.7 nM 8.24 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 12.0 nM 7.92 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 27.0 nM 7.57 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 29.0 nM 7.54 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 31.0 nM 7.51 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 63.0 nM 7.2 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 67.0 nM 7.17 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 550.0 nM 6.26 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 1100.0 nM 5.96 Displacement of [125I]RTI-55 from human SERT 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

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