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Compound Detail

CHEMBL3894678

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[O-][S+](CCN1CCN(CCCc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3894678
Phase Preclinical
Structure Type MOL
InChI Key OSQGMONXHXSENF-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.7
MW (Da)
4.78
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.42
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 C28H34N2OS
MW 446.66
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.41

Activity Summary

Ki 11 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.5 8.5 3.2 3
Unchecked
CHEMBL612545
 Ki 7.69 6.2875 20.5 4
Transporter
CHEMBL6184
 Ki 5.26 5.26 5540.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.14 5.1367 7220.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 3.17 nM 8.5 Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... 27933960
Sodium-dependent dopamine transporter Ki = 3.17 nM 8.5 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 3.17 nM 8.5 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Unchecked Ki = 20.5 nM 7.69 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Unchecked Ki = 116.0 nM 6.94 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Unchecked Ki = 5540.0 nM 5.26 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... 27933960
Transporter Ki = 5540.0 nM 5.26 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 5540.0 nM 5.26 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Sodium-dependent serotonin transporter Ki = 7220.0 nM 5.14 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 7220.0 nM 5.14 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 7360.0 nM 5.13 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... 27933960

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