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Compound Detail

CHEMBL218848

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

Basic Information

ChEMBL ID CHEMBL218848
Phase Preclinical
Structure Type MOL
InChI Key SSUIQPFKMQJHGV-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

251.8
MW (Da)
4.22
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22ClN
MW 251.80
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.01

Activity Summary

IC50 4 meas. best 7.5
Ki 4 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.5 6.75 32.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.34 6.695 46.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.29 7.29 51.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.09 6.09 810.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.48 5.48 3300.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 32.0 nM 7.5 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 46.0 nM 7.34 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 51.0 nM 7.29 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 810.0 nM 6.09 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 900.0 nM 6.05 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 990.0 nM 6.0 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 3300.0 nM 5.48 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 5300.0 nM 5.28 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 3
17228864 10.1021/jm0608614 Sodium-dependent noradrenaline transporter 3
17228864 10.1021/jm0608614 Monoamine transporters; Norepinephrine & dopamine 2

Data from ChEMBL 36 via Core Engine