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Compound Detail

CHEMBL3126751

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CNC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126751
Phase Preclinical
Structure Type MOL
InChI Key JHCKOEJURUJMLC-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
4.56
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.86
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 C16H15Cl2NOS
MW 340.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.09

Activity Summary

Ki 13 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.64 5.535 2300.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.38 5.3725 4130.0 4
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.08 4.825 8300.0 2
Unchecked
CHEMBL612545
 Ki 5.01 5.01 9770.0 2
Transporter
CHEMBL6184
 Ki 5.01 5.01 9810.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2300.0 nM 5.64 Binding affinity to human DAT A480T mutant expressed in African green monkey COS... 24494745
Sodium-dependent dopamine transporter Ki = 3700.0 nM 5.43 Binding affinity to wild type human DAT expressed in African green monkey COS7 c... 24494745
Sodium-dependent dopamine transporter Ki = 4130.0 nM 5.38 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 4240.0 nM 5.37 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 4240.0 nM 5.37 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 4240.0 nM 5.37 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sodium-dependent serotonin transporter Ki = 8300.0 nM 5.08 Binding affinity to wild type human SERT expressed in African green monkey COS7 ... 24494745
Unchecked Ki = 9770.0 nM 5.01 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Transporter Ki = 9810.0 nM 5.01 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 9810.0 nM 5.01 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 9810.0 nM 5.01 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -
Sodium-dependent serotonin transporter Ki = 10700.0 nM 4.97 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 27000.0 nM 4.57 Binding affinity to human SERT T497A mutant expressed in African green monkey CO... 24494745

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Sodium-dependent serotonin transporter 3
24494745 10.1021/jm401754x Sodium-dependent dopamine transporter 3
24494745 10.1021/jm401754x Unchecked 1

Data from ChEMBL 36 via Core Engine