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Compound Detail

CHEMBL3126720

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O=C(CSC(c1ccc(Br)cc1)c1ccc(Br)cc1)NCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126720
Phase Preclinical
Structure Type MOL
InChI Key UWSCLSVRYFYMEH-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

533.3
MW (Da)
6.78
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23Br2NOS
MW 533.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.90

Activity Summary

Ki 12 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.62 6.6125 238.0 4
Unchecked
CHEMBL612545
 Ki 4.45 4.445 35500.0 2
Transporter
CHEMBL6184
 Ki 4.44 4.44 36300.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.22 4.22 60700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 238.0 nM 6.62 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 244.0 nM 6.61 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 244.0 nM 6.61 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 244.0 nM 6.61 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Unchecked Ki = 35500.0 nM 4.45 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Transporter Ki = 36300.0 nM 4.44 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 36300.0 nM 4.44 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 36300.0 nM 4.44 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -
Sodium-dependent serotonin transporter Ki = 60700.0 nM 4.22 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 60800.0 nM 4.22 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 60800.0 nM 4.22 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 60800.0 nM 4.22 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Unchecked 2
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