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Compound Detail

CHEMBL373710

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

Basic Information

ChEMBL ID CHEMBL373710
Phase Preclinical
Structure Type MOL
InChI Key XANSRGJYZPYJFY-UHFFFAOYSA-N
3
Targets
11
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 0.24

Activity Summary

Ki 6 meas. best 8.44
IC50 5 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.44 7.365 3.6 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.85 7.01 14.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.68 6.1 210.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.08 5.5 830.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.3 5.235 5000.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 3.6 nM 8.44 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 14.0 nM 7.85 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 210.0 nM 6.68 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter Ki = 510.0 nM 6.29 Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells 17228864
Sodium-dependent dopamine transporter IC50 = 680.0 nM 6.17 Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter Ki = 830.0 nM 6.08 Displacement of [125I]RTI-55 from human NET expressing HEK293 cells 17228864
Sodium-dependent noradrenaline transporter IC50 = 3000.0 nM 5.52 Inhibition of [3H]NE uptake into human NET expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 5000.0 nM 5.3 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter Ki = 6700.0 nM 5.17 Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells 17228864
Sodium-dependent serotonin transporter IC50 = 7300.0 nM 5.14 Inhibition of [3H]5-HT uptake into 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