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Compound Detail

CHEMBL3115927

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CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115927
Phase Preclinical
Structure Type MOL
InChI Key CBMKMDVBNRIOAA-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

383.0
MW (Da)
3.10
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H5Br2NO4S
MW 383.02
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.34

Activity Summary

IC50 6 meas. best 6.05
EC50 3 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 6.05 5.3425 890.0 4
HSP60/HSP10
CHEMBL4106131
 IC50 5.75 5.75 1800.0 1
Bacillus subtilis
CHEMBL359
 EC50 4.37 4.37 43000.0 1
Staphylococcus aureus
CHEMBL352
 EC50 4.35 4.24 45000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 890.0 nM 6.05 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
HSP60/HSP10 IC50 = 1800.0 nM 5.75 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
GroEL/GroES IC50 = 2600.0 nM 5.58 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 5300.0 nM 5.28 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 35000.0 nM 4.46 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
Bacillus subtilis EC50 = 43000.0 nM 4.37 Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... 27184767
Staphylococcus aureus EC50 = 45000.0 nM 4.35 Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ... 27184767
Staphylococcus aureus EC50 = 74000.0 nM 4.13 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 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