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

CHEMBL3126729

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
O=C(C[S+]([O-])C(c1ccc(Br)cc1)c1ccc(Br)cc1)NCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126729
Phase Preclinical
Structure Type MOL
InChI Key UZGMDRDNGDSQDH-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

549.3
MW (Da)
5.80
ALogP
2
HBA
1
HBD
52.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23Br2NO2S
MW 549.33
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.49

Activity Summary

Ki 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.05 6.0425 892.0 4
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.89 5.89 1280.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 892.0 nM 6.05 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 906.0 nM 6.04 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent serotonin transporter Ki = 906.0 nM 6.04 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 906.0 nM 6.04 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Sodium-dependent dopamine transporter Ki = 1280.0 nM 5.89 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 1290.0 nM 5.89 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 1290.0 nM 5.89 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 1290.0 nM 5.89 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Unchecked 2
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