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Compound Detail

CHEMBL219653

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Clc1ccc(C(CC2CCCC2)C2CCCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219653
Phase Preclinical
Structure Type MOL
InChI Key IHBJHYKTBCSULK-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

291.9
MW (Da)
5.15
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.81
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 C18H26ClN
MW 291.87
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.14

Activity Summary

IC50 6 meas. best 7.68
Ki 6 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.03 7.27 9.4 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.68 7.215 21.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.51 6.325 310.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.77 5.675 1700.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.68 5.465 2100.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.54 5.52 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 9.4 nM 8.03 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 21.0 nM 7.68 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 180.0 nM 6.75 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 310.0 nM 6.51 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 310.0 nM 6.51 Displacement of [125I]RTI-55 from 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 = 1700.0 nM 5.77 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 2100.0 nM 5.68 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 2600.0 nM 5.58 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 2900.0 nM 5.54 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3200.0 nM 5.5 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 5600.0 nM 5.25 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