Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3126730

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NCCSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126730
Phase Preclinical
Structure Type MOL
InChI Key UZCXWMDBXCJWSY-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
4.77
ALogP
2
HBA
1
HBD
26.0
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 C15H15Cl2NS
MW 312.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.61

Activity Summary

Ki 16 meas. best 7.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.53 7.5225 29.8 4
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.77 6.67 170.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.53 6.53 296.0 4
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.92 5.89 1210.0 2
Unchecked
CHEMBL612545
 Ki 5.16 5.16 6920.0 2
Transporter
CHEMBL6184
 Ki 5.16 5.16 6970.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 29.8 nM 7.53 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 29.9 nM 7.52 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 29.9 nM 7.52 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 29.9 nM 7.52 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Sodium-dependent serotonin transporter Ki = 170.0 nM 6.77 Binding affinity to human SERT T497A mutant expressed in African green monkey CO... 24494745
Sodium-dependent serotonin transporter Ki = 270.0 nM 6.57 Binding affinity to wild type human SERT expressed in African green monkey COS7 ... 24494745
Sodium-dependent dopamine transporter Ki = 296.0 nM 6.53 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 298.0 nM 6.53 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 298.0 nM 6.53 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 298.0 nM 6.53 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sodium-dependent dopamine transporter Ki = 1210.0 nM 5.92 Binding affinity to wild type human DAT expressed in African green monkey COS7 c... 24494745
Sodium-dependent dopamine transporter Ki = 1370.0 nM 5.86 Binding affinity to human DAT A480T mutant expressed in African green monkey COS... 24494745
Unchecked Ki = 6920.0 nM 5.16 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Transporter Ki = 6970.0 nM 5.16 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 6970.0 nM 5.16 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 6970.0 nM 5.16 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -

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