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Compound Detail

CHEMBL4277902

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O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277902
Phase Preclinical
Structure Type MOL
InChI Key WKBVMOQHKHAJNZ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
5.41
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O2S2
MW 378.48
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

EC50 6 meas. best 6.7
IC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 6.7 6.306 200.0 5
GroEL/GroES
CHEMBL4106139
 IC50 4.4 4.23 40000.0 2
Enterococcus faecium
CHEMBL357
 EC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 200.0 nM 6.7 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 6 to 8 hrs... 30392371
Staphylococcus aureus EC50 = 200.0 nM 6.7 Bactericidal activity against planktonic growth of Staphylococcus aureus Rosenba... 30392371
Staphylococcus aureus EC50 = 410.0 nM 6.39 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 30392371
Staphylococcus aureus EC50 = 910.0 nM 6.04 Antibiofilm activity against Staphylococcus aureus Rosenbach ATCC 25923 after 24... 30392371
Staphylococcus aureus EC50 = 2000.0 nM 5.7 Bactericidal activity against Staphylococcus aureus Rosenbach ATCC 25923 in biof... 30392371
GroEL/GroES IC50 = 40000.0 nM 4.4 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371
Enterococcus faecium EC50 = 67000.0 nM 4.17 Antibacterial activity against Enterococcus faecium ATCC 19434 after 24 hrs by b... 30392371
GroEL/GroES IC50 = 87000.0 nM 4.06 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30392371

Literature References

PubMed DOI Target Context # Activities
30392371 10.1021/acs.jmedchem.8b01293 Staphylococcus aureus 6
30392371 10.1021/acs.jmedchem.8b01293 GroEL/GroES 2
30392371 10.1021/acs.jmedchem.8b01293 Unchecked 2
30392371 10.1021/acs.jmedchem.8b01293 Thiosulfate sulfurtransferase 1
30392371 10.1021/acs.jmedchem.8b01293 Enterococcus faecium 1
30392371 10.1021/acs.jmedchem.8b01293 Klebsiella pneumoniae 1
30392371 10.1021/acs.jmedchem.8b01293 Acinetobacter baumannii 1
30392371 10.1021/acs.jmedchem.8b01293 Pseudomonas aeruginosa 1
30392371 10.1021/acs.jmedchem.8b01293 Enterobacter cloacae 1
30392371 10.1021/acs.jmedchem.8b01293 HSP60/HSP10 1
30392371 10.1021/acs.jmedchem.8b01293 HEK293 1

Data from ChEMBL 36 via Core Engine