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

CHEMBL455571

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
c1cc(-c2cccs2)nc(-c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455571
Phase Preclinical
Structure Type MOL
InChI Key LCLYDMCIQMLZFX-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

243.4
MW (Da)
4.54
ALogP
3
HBA
0
HBD
12.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9NS2
MW 243.36
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.43

Activity Summary

IC50 4 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-2
CHEMBL614917
 IC50 4.46 4.46 34860.0 1
A549
CHEMBL392
 IC50 4.42 4.42 38130.0 1
HCT-15
CHEMBL612263
 IC50 4.42 4.42 37600.0 1
SK-OV-3
CHEMBL614925
 IC50 4.36 4.36 43370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-2 IC50 = 34860.0 nM 4.46 Cytotoxicity against human SK-MEL-2 cells after 48 hrs 17673337
A549 IC50 = 38130.0 nM 4.42 Cytotoxicity against human A549 cells after 48 hrs 17673337
HCT-15 IC50 = 37600.0 nM 4.42 Cytotoxicity against human HCT15 cells after 48 hrs 17673337
SK-OV-3 IC50 = 43370.0 nM 4.36 Cytotoxicity against human SK-OV3 cells after 48 hrs 17673337

Literature References

PubMed DOI Target Context # Activities
17673337 10.1016/j.ejmech.2007.05.002 A549 1
17673337 10.1016/j.ejmech.2007.05.002 SK-OV-3 1
17673337 10.1016/j.ejmech.2007.05.002 SK-MEL-2 1
17673337 10.1016/j.ejmech.2007.05.002 HCT-15 1

Data from ChEMBL 36 via Core Engine