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Compound Detail

CHEMBL536952

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CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536952
Phase Preclinical
Structure Type MOL
InChI Key RRHSRKHOKBKDRY-UHFFFAOYSA-N
Parent Compound CHEMBL419744
Active Moiety CHEMBL419744
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.37
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.81
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 C19H24ClNO2
MW 333.86
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.51

Activity Summary

Ki 7 meas. best 8.14
IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.14 8.14 7.2 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.94 5.94 1140.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 5.69 5.69 2030.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.5 5.22 3190.0 2
Norepinephrine transporter
CHEMBL304
 Ki 4.15 4.15 71100.0 1
Transporter
CHEMBL6184
 Ki 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 7.2 nM 8.14 Inhibition of [3H]paroxetine binding to rat serotonin transporter 15743177
Sodium-dependent serotonin transporter Ki = 7.2 nM 8.14 Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat ... 20980153
Sodium-dependent dopamine transporter Ki = 1140.0 nM 5.94 Inhibition of [3H]WIN-35428 binding to rat dopamine transporter 15743177
Sodium-dependent dopamine transporter Ki = 1140.0 nM 5.94 Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat br... 20980153
Mu-type opioid receptor Ki = 2030.0 nM 5.69 Inhibition of [3H]DAMGO binding to mu-opioid receptor 15743177
Sodium-dependent dopamine transporter IC50 = 3190.0 nM 5.5 Inhibitory concentration against [3H]DA uptake in rat brain tissue 15743177
Sodium-dependent dopamine transporter IC50 = 11600.0 nM 4.94 Inhibitory concentration against [3H]DA uptake in rat brain tissue 15743177
Norepinephrine transporter Ki = 71100.0 nM 4.15 Inhibition of [3H]-nisoxetine binding to rat norepinephrine transporter 15743177
Transporter Ki = 71000.0 nM 4.15 Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley... 20980153

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