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Compound Detail

CHEMBL219707

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Clc1ccc(C(CC2CCCCC2)C2CCCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219707
Phase Preclinical
Structure Type MOL
InChI Key ZTZXXNVAKZPHBL-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

305.9
MW (Da)
5.54
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.77
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 C19H28ClN
MW 305.89
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.12

Activity Summary

IC50 6 meas. best 6.64
Ki 6 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.89 6.735 130.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.64 6.515 230.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.05 5.74 900.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.03 5.9 940.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.0 5.595 1000.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.38 5.375 4200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 130.0 nM 6.89 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 230.0 nM 6.64 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 260.0 nM 6.58 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 410.0 nM 6.39 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 900.0 nM 6.05 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 940.0 nM 6.03 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1000.0 nM 6.0 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 1700.0 nM 5.77 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3700.0 nM 5.43 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
Sodium-dependent noradrenaline transporter Ki = 4300.0 nM 5.37 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 6400.0 nM 5.19 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