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Compound Detail

CHEMBL3126746

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

Basic Information

ChEMBL ID CHEMBL3126746
Phase Preclinical
Structure Type MOL
InChI Key YPEAZIZEEHIOJQ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.54
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F2NOS
MW 411.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.07

Activity Summary

Ki 8 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.36 6.345 442.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.46 5.445 3500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 442.0 nM 6.36 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 452.0 nM 6.34 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 452.0 nM 6.34 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 452.0 nM 6.34 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sodium-dependent serotonin transporter Ki = 3500.0 nM 5.46 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 3640.0 nM 5.44 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 3640.0 nM 5.44 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 3640.0 nM 5.44 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -

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