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Compound Detail

CHEMBL3126737

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NCC[S+]([O-])C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126737
Phase Preclinical
Structure Type MOL
InChI Key SHMYXVVITSBKCM-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
2.48
ALogP
2
HBA
1
HBD
49.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17NOS
MW 259.37
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.01

Activity Summary

Ki 12 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.96 5.96 1110.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.47 5.47 3380.0 4
Unchecked
CHEMBL612545
 Ki 4.61 4.61 24500.0 2
Transporter
CHEMBL6184
 Ki 4.61 4.61 24600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1110.0 nM 5.96 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 1110.0 nM 5.96 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 1110.0 nM 5.96 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 1110.0 nM 5.96 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sodium-dependent serotonin transporter Ki = 3380.0 nM 5.47 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 3420.0 nM 5.47 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 3420.0 nM 5.47 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 3420.0 nM 5.47 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Unchecked Ki = 24500.0 nM 4.61 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Transporter Ki = 24600.0 nM 4.61 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 24600.0 nM 4.61 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 24600.0 nM 4.61 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Unchecked 1
24494745 10.1021/jm401754x Sodium-dependent serotonin transporter 1
24494745 10.1021/jm401754x Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine