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Compound Detail

CHEMBL218193

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

Basic Information

ChEMBL ID CHEMBL218193
Phase Preclinical
Structure Type MOL
InChI Key OYPZJIHQZRPSNC-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

273.5
MW (Da)
5.08
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.79
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 C19H31N
MW 273.46
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.38

Activity Summary

Ki 5 meas. best 5.77
IC50 4 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.77 5.55 1700.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.77 5.625 1700.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.6 5.55 2500.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.48 5.48 3300.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.4 5.4 4000.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 1700.0 nM 5.77 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 1700.0 nM 5.77 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 2500.0 nM 5.6 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 3200.0 nM 5.5 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 3300.0 nM 5.48 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3300.0 nM 5.48 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 4000.0 nM 5.4 Inhibition of [3H]DA uptake at human DAT 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
Sodium-dependent noradrenaline transporter IC50 = 7100.0 nM 5.15 Inhibition of [3H]NE uptake into human NET 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