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Compound Detail

CHEMBL3126716

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CCCCNCC[S+]([O-])C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126716
Phase Preclinical
Structure Type MOL
InChI Key MZMNCEHOIUZFMG-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
3.91
ALogP
2
HBA
1
HBD
35.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25NOS
MW 315.48
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.16

Activity Summary

Ki 9 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.8 5.8 1570.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.2 4.1925 63600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1570.0 nM 5.8 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 1580.0 nM 5.8 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 1580.0 nM 5.8 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 1580.0 nM 5.8 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sodium-dependent serotonin transporter Ki = 63600.0 nM 4.2 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 64600.0 nM 4.19 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 64600.0 nM 4.19 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 64600.0 nM 4.19 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Unchecked 3
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