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Compound Detail

CHEMBL3219174

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O=c1c2ccccc2sn1Cc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3219174
Phase Preclinical
Structure Type MOL
InChI Key UXGNWYRZVRXOMT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.84
ALogP
5
HBA
0
HBD
40.5
PSA (Ų)
0.73
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 C15H11NO3S
MW 285.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SiHa
CHEMBL612542
 IC50 4.53 4.53 29300.0 1
HeLa
CHEMBL399
 IC50 4.43 4.43 37300.0 1
SW480
CHEMBL612544
 IC50 4.33 4.33 46300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 29300.0 nM 4.53 Cytotoxicity against human SiHa cells after 72 hrs by MTT assay -
HeLa IC50 = 37300.0 nM 4.43 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay -
SW480 IC50 = 46300.0 nM 4.33 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