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

CHEMBL3219173

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
C[C@@H](c1ccccc1)n1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3219173
Phase Preclinical
Structure Type MOL
InChI Key GSRZDWXPGTUIQX-NSHDSACASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
3.67
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.68
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 C15H13NOS
MW 255.34
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.51 4.51 30900.0 1
SiHa
CHEMBL612542
 IC50 4.45 4.45 35900.0 1
SW480
CHEMBL612544
 IC50 4.38 4.38 41800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 30900.0 nM 4.51 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay -
SiHa IC50 = 35900.0 nM 4.45 Cytotoxicity against human SiHa cells after 72 hrs by MTT assay -
SW480 IC50 = 41800.0 nM 4.38 Cytotoxicity against human SW480 cells after 72 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
28159413 10.1016/j.bmcl.2017.01.027 Staphylococcus aureus 6
28159413 10.1016/j.bmcl.2017.01.027 Escherichia coli 2
28159413 10.1016/j.bmcl.2017.01.027 Pseudomonas aeruginosa 2
28159413 10.1016/j.bmcl.2017.01.027 Klebsiella pneumoniae 2
28159413 10.1016/j.bmcl.2017.01.027 Candida albicans 2
28159413 10.1016/j.bmcl.2017.01.027 Cryptococcus neoformans 2
28159413 10.1016/j.bmcl.2017.01.027 Sporothrix schenckii 2
28159413 10.1016/j.bmcl.2017.01.027 Trichophyton mentagrophytes 2
28159413 10.1016/j.bmcl.2017.01.027 Aspergillus fumigatus 2
28159413 10.1016/j.bmcl.2017.01.027 Candida parapsilosis 2
- 10.1039/C3MD00034F SW480 1
- 10.1039/C3MD00034F SiHa 1
- 10.1039/C3MD00034F HeLa 1
28159413 10.1016/j.bmcl.2017.01.027 Plasmodium falciparum 1
28159413 10.1016/j.bmcl.2017.01.027 Vero C1008 1

Data from ChEMBL 36 via Core Engine