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Compound Detail

CHEMBL219703

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CCCCCC(c1ccc(Cl)cc1)C1CCCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219703
Phase Preclinical
Structure Type MOL
InChI Key PAZWPXLTYQROKI-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.9
MW (Da)
5.15
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.71
QED
1
Ro5 Violations
6
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 0.21

Activity Summary

IC50 6 meas. best 7.35
Ki 6 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.64 6.85 23.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.35 6.77 45.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.31 6.69 49.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.8 6.31 160.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.82 5.795 1500.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.66 5.55 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 23.0 nM 7.64 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 45.0 nM 7.35 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 49.0 nM 7.31 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 160.0 nM 6.8 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 650.0 nM 6.19 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 860.0 nM 6.07 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 870.0 nM 6.06 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1500.0 nM 5.82 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 1500.0 nM 5.82 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1700.0 nM 5.77 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 2200.0 nM 5.66 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3600.0 nM 5.44 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