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Compound Detail

CHEMBL373773

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Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373773
Phase Preclinical
Structure Type MOL
InChI Key SOCRIYWOGGANHT-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

299.9
MW (Da)
4.81
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN
MW 299.85
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.06

Activity Summary

Ki 6 meas. best 6.36
IC50 5 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.43 6.42 370.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.36 6.31 440.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.96 5.645 1100.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.96 5.665 1100.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.54 5.54 2900.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.54 5.47 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 370.0 nM 6.43 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 390.0 nM 6.41 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 440.0 nM 6.36 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 550.0 nM 6.26 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 1100.0 nM 5.96 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 noradrenaline transporter IC50 = 2900.0 nM 5.54 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 2900.0 nM 5.54 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 4000.0 nM 5.4 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 4300.0 nM 5.37 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 4700.0 nM 5.33 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