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Compound Detail

CHEMBL3941865

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[O-][S+](CCN1CCN(CCCc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3941865
Phase Preclinical
Structure Type MOL
InChI Key IGERUMZALVJWAZ-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
5.05
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F2N2OS
MW 482.64
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

Ki 11 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.54 8.54 2.9 3
Unchecked
CHEMBL612545
 Ki 7.59 6.425 25.9 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.17 6.17 678.0 3
Transporter
CHEMBL6184
 Ki 5.37 5.37 4281.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2.92 nM 8.54 Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... 27933960
Sodium-dependent dopamine transporter Ki = 2.92 nM 8.54 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 2.92 nM 8.54 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Unchecked Ki = 25.9 nM 7.59 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Unchecked Ki = 42.4 nM 7.37 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Sodium-dependent serotonin transporter Ki = 678.0 nM 6.17 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... 27933960
Sodium-dependent serotonin transporter Ki = 678.0 nM 6.17 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 678.0 nM 6.17 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Unchecked Ki = 4281.0 nM 5.37 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... 27933960
Transporter Ki = 4281.0 nM 5.37 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 4281.0 nM 5.37 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -

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