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Compound Detail

CHEMBL196760

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CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196760
Phase Preclinical
Structure Type MOL
InChI Key WYURUVQXJTWRLS-QEJKBDCMSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

1011.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H61Cl2N5O9S2
MW 1011.10

Activity Summary

Ki 10 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.8 7.8 16.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.77 7.77 17.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.75 7.5533 18.0 3
Norepinephrine transporter
CHEMBL304
 Ki 7.1 7.1 79.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.04 6.875 91.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.03 6.72 94.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 16.0 nM 7.8 Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat brainstem incuba... 34355183
Sodium-dependent dopamine transporter Ki = 17.0 nM 7.77 Displacement of [3H]-WIN 3542875 from DAT in Sprague-Dawley rat brain striatum i... 34355183
Sodium-dependent dopamine transporter Ki = 18.0 nM 7.75 Displacement of [3H]CFT from human DAT expressed in COS7 cells 16302792
Sodium-dependent dopamine transporter Ki = 20.0 nM 7.7 Inhibition of 2,5,6-[3H]-dopamine uptake at human DAT expressed in African green... 24944746
Sodium-dependent dopamine transporter Ki = 62.0 nM 7.21 Displacement of [3H]dopamine from human DAT expressed in COS7 cells 16302792
Norepinephrine transporter Ki = 79.0 nM 7.1 Displacement of [3H]-nisoxetine from NET in Sprague-Dawley rat brain prefrontal ... 34355183
Sodium-dependent noradrenaline transporter Ki = 91.0 nM 7.04 Inhibition of 2,5,6-[3H]-dopamine uptake at human NET expressed in African green... 24944746
Sodium-dependent serotonin transporter Ki = 94.0 nM 7.03 Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African ... 24944746
Sodium-dependent noradrenaline transporter Ki = 194.0 nM 6.71 Displacement of [3H]dopamine from human NET expressed in COS7 cells 16302792
Sodium-dependent serotonin transporter Ki = 392.0 nM 6.41 Displacement of [3H]5HT from human SERT expressed in COS7 cells 16302792

Literature References

PubMed DOI Target Context # Activities
16302792 10.1021/jm050431y Sodium-dependent dopamine transporter 2
16302792 10.1021/jm050431y Sodium-dependent noradrenaline transporter 1
16302792 10.1021/jm050431y Sodium-dependent serotonin transporter 1
24944746 10.1021/ml5000806 Sodium-dependent serotonin transporter 1
24944746 10.1021/ml5000806 Sodium-dependent dopamine transporter 1
24944746 10.1021/ml5000806 Sodium-dependent noradrenaline transporter 1
34355183 10.1039/D1MD00072A Norepinephrine transporter 1
34355183 10.1039/D1MD00072A Sodium-dependent dopamine transporter 1
34355183 10.1039/D1MD00072A Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine