Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3965237

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Fc1ccc(C(SCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3965237
Phase Preclinical
Structure Type MOL
InChI Key GUSNPPPWMXNVKP-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
6.04
ALogP
3
HBA
0
HBD
6.5
PSA (Ų)
0.36
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 C28H32F2N2S
MW 466.64
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.90

Activity Summary

Ki 14 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.35 8.35 4.5 4
Unchecked
CHEMBL612545
 Ki 7.54 6.55 28.5 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.54 6.54 285.0 4
Transporter
CHEMBL6184
 Ki 5.72 5.72 1890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 4.5 nM 8.35 Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... 27933960
Sodium-dependent dopamine transporter Ki = 4.5 nM 8.35 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 4.5 nM 8.35 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 4.5 nM 8.35 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Unchecked Ki = 28.5 nM 7.54 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Unchecked Ki = 59.5 nM 7.22 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Sodium-dependent serotonin transporter Ki = 285.0 nM 6.54 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... 27933960
Sodium-dependent serotonin transporter Ki = 285.0 nM 6.54 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 285.0 nM 6.54 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 285.0 nM 6.54 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Unchecked Ki = 1890.0 nM 5.72 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... 27933960
Transporter Ki = 1890.0 nM 5.72 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 1890.0 nM 5.72 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 1890.0 nM 5.72 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