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Compound Detail

CHEMBL204759

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CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204759
Phase Preclinical
Structure Type MOL
InChI Key DTNUPBSOODGRKW-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
4.29
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.76
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 C19H23NO
MW 281.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.55

Activity Summary

IC50 3 meas. best 7.93
Ki 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.93 7.93 11.7 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.7 7.7 20.1 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.48 7.48 33.1 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.4 7.4 40.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.34 7.34 46.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.87 6.87 136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 11.7 nM 7.93 Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cell... 16480278
Sodium-dependent dopamine transporter Ki = 20.1 nM 7.7 Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells 16480278
Sodium-dependent serotonin transporter Ki = 33.1 nM 7.48 Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells 16480278
Sodium-dependent dopamine transporter IC50 = 40.0 nM 7.4 Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells 16480278
Sodium-dependent serotonin transporter IC50 = 46.0 nM 7.34 Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells 16480278
Sodium-dependent noradrenaline transporter Ki = 136.0 nM 6.87 Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells 16480278

Literature References

PubMed DOI Target Context # Activities
16480278 10.1021/jm050797a Sodium-dependent dopamine transporter 2
16480278 10.1021/jm050797a Sodium-dependent serotonin transporter 2
16480278 10.1021/jm050797a Sodium-dependent noradrenaline transporter 2
16480278 10.1021/jm050797a 5-hydroxytryptamine receptor 1A 1
16480278 10.1021/jm050797a 5-hydroxytryptamine receptor 1B 1
16480278 10.1021/jm050797a 5-hydroxytryptamine receptor 2C 1
16480278 10.1021/jm050797a D(1A) dopamine receptor 1
16480278 10.1021/jm050797a D(2) dopamine receptor 1
16480278 10.1021/jm050797a D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine