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Compound Detail

CHEMBL217975

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COc1cccc(C(CC(C)C)C2CCCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217975
Phase Preclinical
Structure Type MOL
InChI Key ZBCBLJHLBKPDBD-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
3.97
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27NO
MW 261.41
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.29

Activity Summary

IC50 6 meas. best 7.46
Ki 6 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.66 6.84 22.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.46 7.155 35.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.48 6.165 330.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.58 5.575 2600.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.42 5.17 3800.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.42 5.4 3800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 22.0 nM 7.66 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 35.0 nM 7.46 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 140.0 nM 6.85 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 = 950.0 nM 6.02 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 1400.0 nM 5.85 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 2600.0 nM 5.58 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 2700.0 nM 5.57 Inhibition of [3H]5-HT uptake into human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 3800.0 nM 5.42 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 3800.0 nM 5.42 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 4200.0 nM 5.38 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 12000.0 nM 4.92 Displacement of [125I]RTI-55 from 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