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Compound Detail

CHEMBL374769

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

Basic Information

ChEMBL ID CHEMBL374769
Phase Preclinical
Structure Type MOL
InChI Key DLVMQSXQUZPAKP-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.9
MW (Da)
5.00
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.82
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26ClN
MW 279.86
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.07

Activity Summary

IC50 5 meas. best 7.22
Ki 5 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.22 6.695 60.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.92 6.57 120.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.28 6.21 520.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.85 5.85 1400.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.75 5.75 1800.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.46 5.435 3500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 60.0 nM 7.22 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 120.0 nM 6.92 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 520.0 nM 6.28 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 600.0 nM 6.22 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 670.0 nM 6.17 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 730.0 nM 6.14 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 1400.0 nM 5.85 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1800.0 nM 5.75 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3500.0 nM 5.46 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3900.0 nM 5.41 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