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Compound Detail

CHEMBL3944169

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CC(O)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3944169
Phase Preclinical
Structure Type MOL
InChI Key YJTZEIXDWJALDU-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.6
MW (Da)
3.51
ALogP
4
HBA
1
HBD
26.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2OS
MW 370.56
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.72

Activity Summary

Ki 14 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.03 6.19 0.9 4
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.3 7.3 49.6 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.57 4.57 26700.0 4
Transporter
CHEMBL6184
 Ki 4.35 4.35 44500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.94 nM 9.03 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Sodium-dependent dopamine transporter Ki = 49.6 nM 7.3 Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... 27933960
Sodium-dependent dopamine transporter Ki = 49.6 nM 7.3 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 49.6 nM 7.3 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 49.6 nM 7.3 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Unchecked Ki = 92.6 nM 7.03 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Sodium-dependent serotonin transporter Ki = 26700.0 nM 4.57 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... 27933960
Sodium-dependent serotonin transporter Ki = 26700.0 nM 4.57 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 26700.0 nM 4.57 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 26700.0 nM 4.57 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Unchecked Ki = 44500.0 nM 4.35 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... 27933960
Transporter Ki = 44500.0 nM 4.35 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 44500.0 nM 4.35 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 44500.0 nM 4.35 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -

Literature References

PubMed DOI Target Context # Activities
27933960 10.1021/acs.jmedchem.6b01373 Unchecked 3
27933960 10.1021/acs.jmedchem.6b01373 Sodium-dependent dopamine transporter 1
27933960 10.1021/acs.jmedchem.6b01373 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine