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Compound Detail

CHEMBL3115920

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COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115920
Phase Preclinical
Structure Type MOL
InChI Key YFJDSQQSNYMVOP-MDWZMJQESA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.22
ALogP
6
HBA
1
HBD
68.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
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 -1.31

Activity Summary

EC50 6 meas. best 5.82
IC50 6 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 5.82 5.355 1500.0 2
GroEL/GroES
CHEMBL4106139
 IC50 5.52 5.2525 3000.0 4
Escherichia coli
CHEMBL354
 EC50 5.12 5.12 7600.0 1
Bacillus subtilis
CHEMBL359
 EC50 4.8 4.8 16000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.8 4.8 16000.0 1
ADMET
CHEMBL612558
 EC50 4.39 4.39 41000.0 1
HEK293
CHEMBL614818
 EC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 1500.0 nM 5.82 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767
GroEL/GroES IC50 = 3000.0 nM 5.52 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 4800.0 nM 5.32 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
Escherichia coli EC50 = 7600.0 nM 5.12 Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... 27184767
GroEL/GroES IC50 = 8100.0 nM 5.09 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 8400.0 nM 5.08 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Staphylococcus aureus EC50 = 13000.0 nM 4.89 Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ... 27184767
Bacillus subtilis EC50 = 16000.0 nM 4.8 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
HSP60/HSP10 IC50 = 16000.0 nM 4.8 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
ADMET EC50 = 41000.0 nM 4.39 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27184767
HEK293 EC50 = 44000.0 nM 4.36 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 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