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Compound Detail

CHEMBL3126750

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CNC(=O)CSC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126750
Phase Preclinical
Structure Type MOL
InChI Key VBLOYTBDVHDEGM-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.26
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.90
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 C16H17NOS
MW 271.39
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.93

Activity Summary

Ki 11 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.44 5.35 3600.0 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 4.71 4.71 19300.0 4
Unchecked
CHEMBL612545
 Ki 4.57 4.565 27200.0 2
Transporter
CHEMBL6184
 Ki 4.56 4.56 27300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 3600.0 nM 5.44 Binding affinity to human DAT A480T mutant expressed in African green monkey COS... 24494745
Sodium-dependent dopamine transporter Ki = 5500.0 nM 5.26 Binding affinity to wild type human DAT expressed in African green monkey COS7 c... 24494745
Sodium-dependent dopamine transporter Ki = 19300.0 nM 4.71 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 19400.0 nM 4.71 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 19400.0 nM 4.71 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 19400.0 nM 4.71 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Unchecked Ki = 27200.0 nM 4.57 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Transporter Ki = 27300.0 nM 4.56 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 27300.0 nM 4.56 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 27300.0 nM 4.56 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Sodium-dependent serotonin transporter 4
24494745 10.1021/jm401754x Sodium-dependent dopamine transporter 3
24494745 10.1021/jm401754x Unchecked 1

Data from ChEMBL 36 via Core Engine