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Compound Detail

CHEMBL219334

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

Basic Information

ChEMBL ID CHEMBL219334
Phase Preclinical
Structure Type MOL
InChI Key ISSWMAXVWUPHQN-UHFFFAOYSA-N
3
Targets
9
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)
0.80
QED
1
Ro5 Violations
5
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 0.08

Activity Summary

Ki 5 meas. best 6.4
IC50 4 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.62 6.27 240.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.48 5.95 330.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.4 6.4 400.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.01 5.69 970.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.41 5.365 3900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 240.0 nM 6.62 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 330.0 nM 6.48 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 400.0 nM 6.4 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 970.0 nM 6.01 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 1200.0 nM 5.92 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 3800.0 nM 5.42 Inhibition of [3H]NE uptake into human NET 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
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 Ki = 4800.0 nM 5.32 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