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Compound Detail

CHEMBL3126740

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O=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)NCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126740
Phase Preclinical
Structure Type MOL
InChI Key HXAYHHZCOCOHSM-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.31
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F2NOS
MW 347.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

Ki 9 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.17 5.1633 6700.0 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.47 4.4567 34000.0 3
Unchecked
CHEMBL612545
 Ki 4.24 4.24 57000.0 2
Transporter
CHEMBL6184
 Ki 4.24 4.24 57600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 6700.0 nM 5.17 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 6860.0 nM 5.16 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 6860.0 nM 5.16 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sodium-dependent serotonin transporter Ki = 34000.0 nM 4.47 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 35400.0 nM 4.45 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 35400.0 nM 4.45 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Unchecked Ki = 57000.0 nM 4.24 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Unchecked Ki = 57600.0 nM 4.24 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 57600.0 nM 4.24 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Unchecked 1
24494745 10.1021/jm401754x Sodium-dependent serotonin transporter 1
24494745 10.1021/jm401754x Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine