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Compound Detail

CHEMBL3126744

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CCCCNC(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126744
Phase Preclinical
Structure Type MOL
InChI Key PZLJZRXGHIMLHP-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.3
MW (Da)
5.95
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21Br2NOS
MW 471.26
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.00

Activity Summary

Ki 12 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.14 6.14 722.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.15 5.15 7090.0 4
Unchecked
CHEMBL612545
 Ki 5.12 5.12 7580.0 2
Transporter
CHEMBL6184
 Ki 5.12 5.12 7600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 722.0 nM 6.14 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 729.0 nM 6.14 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 729.0 nM 6.14 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 729.0 nM 6.14 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sodium-dependent serotonin transporter Ki = 7090.0 nM 5.15 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 7090.0 nM 5.15 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 7090.0 nM 5.15 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 7090.0 nM 5.15 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Unchecked Ki = 7580.0 nM 5.12 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Transporter Ki = 7600.0 nM 5.12 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 7600.0 nM 5.12 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 7600.0 nM 5.12 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