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Compound Detail

CHEMBL541124

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CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541124
Phase Preclinical
Structure Type MOL
InChI Key YQWDCXXYJMCJIM-UHFFFAOYSA-N
Parent Compound CHEMBL326243
Active Moiety CHEMBL326243
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

316.2
MW (Da)
3.52
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.80
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 C15H20Cl3NO2
MW 352.69
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.85

Activity Summary

Ki 7 meas. best 7.73
IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.73 7.73 18.7 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.9 6.9 125.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.85 5.535 1400.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 5.69 5.69 2040.0 1
Transporter
CHEMBL6184
 Ki 5.32 5.32 4824.0 1
Norepinephrine transporter
CHEMBL304
 Ki 4.13 4.13 74500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 18.7 nM 7.73 Inhibition of [3H]paroxetine binding to rat serotonin transporter 15743177
Sodium-dependent serotonin transporter Ki = 18.7 nM 7.73 Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat ... 20980153
Sodium-dependent dopamine transporter Ki = 125.0 nM 6.9 Inhibition of [3H]WIN-35428 binding to rat dopamine transporter 15743177
Sodium-dependent dopamine transporter Ki = 125.0 nM 6.9 Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat br... 20980153
Sodium-dependent dopamine transporter IC50 = 1400.0 nM 5.85 Inhibitory concentration against [3H]DA uptake in rat brain tissue 15743177
Mu-type opioid receptor Ki = 2040.0 nM 5.69 Inhibition of [3H]DAMGO binding to mu-opioid receptor 15743177
Transporter Ki = 4824.0 nM 5.32 Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley... 20980153
Sodium-dependent dopamine transporter IC50 = 6010.0 nM 5.22 Inhibitory concentration against [3H]DA uptake in rat brain tissue 15743177
Norepinephrine transporter Ki = 74500.0 nM 4.13 Inhibition of [3H]-nisoxetine binding to rat norepinephrine transporter 15743177

Literature References

PubMed DOI Target Context # Activities
15743177 10.1021/jm0401614 Sodium-dependent dopamine transporter 4
20980153 10.1016/j.bmc.2010.09.060 Unchecked 3
15743177 10.1021/jm0401614 Unchecked 2
15743177 10.1021/jm0401614 Sodium-dependent serotonin transporter 1
15743177 10.1021/jm0401614 Norepinephrine transporter 1
15743177 10.1021/jm0401614 Mu-type opioid receptor 1
15743177 10.1021/jm0401614 Monoamine transporters; serotonin & dopamine 1
20980153 10.1016/j.bmc.2010.09.060 Sodium-dependent serotonin transporter 1
20980153 10.1016/j.bmc.2010.09.060 Sodium-dependent dopamine transporter 1
20980153 10.1016/j.bmc.2010.09.060 Transporter 1

Data from ChEMBL 36 via Core Engine