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Compound Detail

CHEMBL3115911

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O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115911
Phase Preclinical
Structure Type MOL
InChI Key YZVUEWHNJVXMMY-ZSOIEALJSA-N
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.21
ALogP
6
HBA
3
HBD
81.0
PSA (Ų)
0.44
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 C16H11NO4S2
MW 345.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

EC50 9 meas. best 5.04
IC50 6 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 6.24 5.746 580.0 5
HSP60/HSP10
CHEMBL4106131
 IC50 5.31 5.31 4900.0 1
Staphylococcus aureus
CHEMBL352
 EC50 5.04 4.945 9100.0 2
ADMET
CHEMBL612558
 EC50 4.8 4.8 16000.0 1
HEK293
CHEMBL614818
 EC50 4.64 4.64 23000.0 1
Bacillus subtilis
CHEMBL359
 EC50 4.6 4.6 25000.0 1
Escherichia coli
CHEMBL354
 EC50 4.57 4.305 27000.0 2
Acinetobacter baumannii
CHEMBL614425
 EC50 4.24 4.24 58000.0 1
Enterococcus faecium
CHEMBL357
 EC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 580.0 nM 6.24 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 690.0 nM 6.16 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 990.0 nM 6.0 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
GroEL/GroES IC50 = 3300.0 nM 5.48 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 24418775
HSP60/HSP10 IC50 = 4900.0 nM 5.31 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
Staphylococcus aureus EC50 = 9100.0 nM 5.04 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767
Staphylococcus aureus EC50 = 14000.0 nM 4.85 Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ... 27184767
GroEL/GroES IC50 = 14000.0 nM 4.85 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
ADMET EC50 = 16000.0 nM 4.8 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27184767
HEK293 EC50 = 23000.0 nM 4.64 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27184767
Bacillus subtilis EC50 = 25000.0 nM 4.6 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
Escherichia coli EC50 = 27000.0 nM 4.57 Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... 27184767
Acinetobacter baumannii EC50 = 58000.0 nM 4.24 Antibacterial activity against multidrug resistant Acinetobacter baumannii 2208 ... 27184767
Enterococcus faecium EC50 = 90000.0 nM 4.05 Antibacterial activity against multidrug resistant Enterococcus faecium NCTC 717... 27184767
Escherichia coli EC50 = 92000.0 nM 4.04 Antibacterial activity against acrB-deficient Escherichia coli MC4100 assessed a... 27184767

Literature References

PubMed DOI Target Context # Activities
27184767 10.1016/j.bmcl.2016.04.089 GroEL/GroES 5
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 2
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1
27184767 10.1016/j.bmcl.2016.04.089 Bacillus subtilis 1
27184767 10.1016/j.bmcl.2016.04.089 Enterococcus faecium 1
27184767 10.1016/j.bmcl.2016.04.089 ADMET 1
27184767 10.1016/j.bmcl.2016.04.089 HEK293 1
27184767 10.1016/j.bmcl.2016.04.089 Klebsiella pneumoniae subsp. pneumoniae 1
27184767 10.1016/j.bmcl.2016.04.089 Acinetobacter baumannii 1
27184767 10.1016/j.bmcl.2016.04.089 Pseudomonas aeruginosa 1
27184767 10.1016/j.bmcl.2016.04.089 Enterobacter cloacae 1

Data from ChEMBL 36 via Core Engine