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Compound Detail

CHEMBL3979590

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OC(Cc1ccccc1)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979590
Phase Preclinical
Structure Type MOL
InChI Key JGNNQJNURHXTCG-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.7
MW (Da)
4.73
ALogP
4
HBA
1
HBD
26.7
PSA (Ų)
0.49
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 -0.55

Activity Summary

Ki 14 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.6 8.6 2.5 4
Unchecked
CHEMBL612545
 Ki 7.52 6.675 30.0 4
Transporter
CHEMBL6184
 Ki 5.84 5.84 1430.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.79 5.79 1630.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 2.54 nM 8.6 Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... 27933960
Sodium-dependent dopamine transporter Ki = 2.54 nM 8.6 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 2.54 nM 8.6 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 2.54 nM 8.6 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Unchecked Ki = 30.0 nM 7.52 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Unchecked Ki = 31.8 nM 7.5 Uptake Assays: The uptake assays were carried out 2 days after transfection. Pri... -
Unchecked Ki = 1430.0 nM 5.84 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... 27933960
Transporter Ki = 1430.0 nM 5.84 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 1430.0 nM 5.84 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 1430.0 nM 5.84 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -
Sodium-dependent serotonin transporter Ki = 1630.0 nM 5.79 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... 27933960
Sodium-dependent serotonin transporter Ki = 1630.0 nM 5.79 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 1630.0 nM 5.79 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 1630.0 nM 5.79 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -

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