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Compound Detail

CHEMBL3890247

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[O-][S+](CCN1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3890247
Phase Preclinical
Structure Type MOL
InChI Key PUNJHONBZJODJP-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.7
MW (Da)
3.75
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2O2S
MW 462.66
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.30

Activity Summary

Ki 14 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.46 8.46 3.4 4
Unchecked
CHEMBL612545
 Ki 6.5 5.4275 316.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.66 4.66 21700.0 4
Transporter
CHEMBL6184
 Ki 4.6 4.6 25300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 3.43 nM 8.46 Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... 27933960
Sodium-dependent dopamine transporter Ki = 3.43 nM 8.46 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 3.43 nM 8.46 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 3.43 nM 8.46 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Unchecked Ki = 316.0 nM 6.5 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Unchecked Ki = 983.0 nM 6.01 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Sodium-dependent serotonin transporter Ki = 21700.0 nM 4.66 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... 27933960
Sodium-dependent serotonin transporter Ki = 21700.0 nM 4.66 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 21700.0 nM 4.66 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 21700.0 nM 4.66 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Unchecked Ki = 25300.0 nM 4.6 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... 27933960
Transporter Ki = 25300.0 nM 4.6 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 25300.0 nM 4.6 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 25300.0 nM 4.6 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
27933960 10.1021/acs.jmedchem.6b01373 ADMET 1

Data from ChEMBL 36 via Core Engine