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

CHEMBL4449008

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=C1OCC[C@@H]1NC(=S)SCCOc1ccccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449008
Phase Preclinical
Structure Type MOL
InChI Key SOIWYCXRTOLWAY-VIFPVBQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.90
ALogP
7
HBA
1
HBD
90.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O5S2
MW 342.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.20

Activity Summary

IC50 3 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.62 4.62 23980.0 1
DU-145
CHEMBL613508
 IC50 4.48 4.48 33420.0 1
MGC-803
CHEMBL3706566
 IC50 4.33 4.33 46980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 23980.0 nM 4.62 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30553142
DU-145 IC50 = 33420.0 nM 4.48 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30553142
MGC-803 IC50 = 46980.0 nM 4.33 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 30553142

Literature References

PubMed DOI Target Context # Activities
30553142 10.1016/j.ejmech.2018.12.014 MGC-803 1
30553142 10.1016/j.ejmech.2018.12.014 MCF7 1
30553142 10.1016/j.ejmech.2018.12.014 DU-145 1
30553142 10.1016/j.ejmech.2018.12.014 PC-3 1

Data from ChEMBL 36 via Core Engine