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Compound Detail

CHEMBL442792

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COc1ncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442792
Phase Preclinical
Structure Type MOL
InChI Key JWJQLQKELHKOTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
2.85
ALogP
8
HBA
1
HBD
99.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15FN4O4S
MW 414.42
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA topoisomerase 4 subunit A
CHEMBL4088
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA topoisomerase 4 subunit A IC50 = 42000.0 nM 4.38 Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4 16337789

Literature References

PubMed DOI Target Context # Activities
16337789 10.1016/j.bmcl.2005.11.064 Staphylococcus aureus 2
16337789 10.1016/j.bmcl.2005.11.064 HEp-2 1
16337789 10.1016/j.bmcl.2005.11.064 DNA topoisomerase 4 subunit A 1
16337789 10.1016/j.bmcl.2005.11.064 Escherichia coli 1
16337789 10.1016/j.bmcl.2005.11.064 Enterococcus faecalis 1
16337789 10.1016/j.bmcl.2005.11.064 Enterococcus faecium 1
16337789 10.1016/j.bmcl.2005.11.064 Streptococcus pyogenes 1
16337789 10.1016/j.bmcl.2005.11.064 Streptococcus pneumoniae 1
16337789 10.1016/j.bmcl.2005.11.064 Haemophilus influenzae 1
16337789 10.1016/j.bmcl.2005.11.064 Moraxella catarrhalis 1
16337789 10.1016/j.bmcl.2005.11.064 Stenotrophomonas maltophilia 1
16337789 10.1016/j.bmcl.2005.11.064 Salmonella typhimurium 1
16337789 10.1016/j.bmcl.2005.11.064 Klebsiella pneumoniae 1
16337789 10.1016/j.bmcl.2005.11.064 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine