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

CHEMBL3126754

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
CCCNC(=O)CSC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126754
Phase Preclinical
Structure Type MOL
InChI Key OSBGMJKQDJSLOD-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
4.04
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.84
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 C18H21NOS
MW 299.44
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.12

Activity Summary

Ki 9 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 4.68 4.68 20700.0 4
Unchecked
CHEMBL612545
 Ki 4.25 4.21 55900.0 2
Transporter
CHEMBL6184
 Ki 4.25 4.25 55900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 20700.0 nM 4.68 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 20700.0 nM 4.68 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 20700.0 nM 4.68 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 20700.0 nM 4.68 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Transporter Ki = 55900.0 nM 4.25 Norepinephrine Transporter Binding Assay: Brains from male Sprague-Dawley rats w... -
Unchecked Ki = 55900.0 nM 4.25 Binding Assay: Norepinephrine Transporter Binding Assay. Brains from male Spragu... -
Transporter Ki = 55900.0 nM 4.25 Norepinephrine Transporter Binding Assay: Norepinephrine Transporter Binding Ass... -
Unchecked Ki = 68000.0 nM 4.17 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745

Literature References

PubMed DOI Target Context # Activities
24494745 10.1021/jm401754x Sodium-dependent serotonin transporter 2
24494745 10.1021/jm401754x Unchecked 1
24494745 10.1021/jm401754x Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine