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Compound Detail

CHEMBL23034

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CN(C)Cc1ccccc1Sc1ccc(I)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23034
Phase Preclinical
Structure Type MOL
InChI Key KPKLDBBNSFWOFA-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
4.09
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17IN2S
MW 384.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.25

Activity Summary

Ki 15 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 11.0 9.588 0.0 5
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 10.89 10.3933 0.0 3
Norepinephrine transporter
CHEMBL304
 Ki 6.17 6.17 683.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.16 6.0633 699.0 3
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.16 6.16 699.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.08 6.08 840.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.01 nM 11.0 Binding affinity for serotonin transporter expressed in LCK PK1 cells 15456270
Sodium-dependent serotonin transporter Ki = 0.01 nM 11.0 Inhibition of [125I]IPT uptake at SERT (unknown origin) expressed in LLC-PK1 cel... 23265880
Sodium-dependent serotonin transporter Ki = 0.013 nM 10.89 Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT) 11859009
Sodium-dependent serotonin transporter Ki = 0.013 nM 10.89 In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]... 12361398
Sodium-dependent serotonin transporter Ki = 0.013 nM 10.89 In vitro inhibition of [3H]citalopram binding to human serotonin transporter exp... 15974579
Sodium-dependent serotonin transporter Ki = 0.4 nM 9.4 Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cort... 11881994
Sodium-dependent serotonin transporter Ki = 1.07 nM 8.97 In vitro displacement of [3H]paroxetine from human serotonin transporter express... 15801845
Norepinephrine transporter Ki = 683.0 nM 6.17 Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat ... 11881994
Sodium-dependent dopamine transporter Ki = 699.0 nM 6.16 In vitro binding affinity in LLC-PK1 cells by Dopamine transporter binding assay... 12361398
Sodium-dependent noradrenaline transporter Ki = 699.0 nM 6.16 Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells 15456270
Sodium-dependent noradrenaline transporter Ki = 699.0 nM 6.16 In vitro inhibition of [3H]nisoxetine binding to norepinephrine transporter expr... 15974579
Sodium-dependent serotonin transporter Ki = 840.0 nM 6.08 In vitro binding affinity in LLC-PK1 cells by Norepinephrine transporter binding... 12361398
Sodium-dependent dopamine transporter Ki = 840.0 nM 6.08 Binding affinity for dopamine transporter expressed in LCK PK1 cells 15456270
Sodium-dependent dopamine transporter Ki = 840.0 nM 6.08 In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expre... 15974579
Sodium-dependent noradrenaline transporter Ki = 1352.0 nM 5.87 In vitro displacement of [3H]nisoxetine from human norepinephrine transporter ex... 15801845

Literature References

PubMed DOI Target Context # Activities
12361398 10.1021/jm020167y Sodium-dependent serotonin transporter 2
15974579 10.1021/jm050079o Sodium-dependent serotonin transporter 1
23265880 10.1016/j.bmcl.2012.11.043 Sodium-dependent serotonin transporter 1
18793858 10.1016/j.bmc.2008.08.002 No relevant target 1
15801845 10.1021/jm0400808 Sodium-dependent noradrenaline transporter 1
15801845 10.1021/jm0400808 Sodium-dependent dopamine transporter 1
15801845 10.1021/jm0400808 Sodium-dependent serotonin transporter 1
15974579 10.1021/jm050079o No relevant target 1
15974579 10.1021/jm050079o Sodium-dependent noradrenaline transporter 1
15974579 10.1021/jm050079o Sodium-dependent dopamine transporter 1
11859009 10.1016/s0960-894x(02)00028-8 Sodium-dependent serotonin transporter 1
15456270 10.1021/jm049917p Sodium-dependent noradrenaline transporter 1
15456270 10.1021/jm049917p Sodium-dependent dopamine transporter 1
15456270 10.1021/jm049917p Sodium-dependent serotonin transporter 1
12361398 10.1021/jm020167y Sodium-dependent dopamine transporter 1
11881994 10.1021/jm010939a Norepinephrine transporter 1
11881994 10.1021/jm010939a Sodium-dependent dopamine transporter 1
11881994 10.1021/jm010939a Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine