Detailed information for compound 418008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.541 | Formula: C19H20N8O7S2
  • H donors: 5 H acceptors: 6 LogP: -2.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/N=C(/c1csc(c1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1NCC(=C2C(=O)O)CSc1nc(=O)c(nn1C)O
  • InChi: 1S/C19H20N8O7S2/c1-26-19(23-15(29)16(30)24-26)36-6-8-4-21-13-11(17(31)27(13)12(8)18(32)33)22-14(28)10(25-34-2)7-3-9(20)35-5-7/h3,5,11,13,21H,4,6,20H2,1-2H3,(H,22,28)(H,24,30)(H,32,33)/b25-10-/t11-,13-/m1/s1
  • InChiKey: QIWXPNSKVWSGCV-VDRFBXFNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.2837 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.2837 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.2837 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.2837 1 1
Trichomonas vaginalis conserved hypothetical protein 0.2837 1 1
Giardia lamblia Rrm3p helicase 0.2837 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.2837 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.2837 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.2837 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.2837 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.2837 1 0.5
Brugia malayi MAP kinase sur-1 0.0052 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.2837 1 1
Schistosoma mansoni hypothetical protein 0.2837 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) <= 0.008 ug ml-1 Antibacterial activity against moxifloxacin resistance selected Streptococcus pneumoniae 3243 after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.016 ug ml-1 Antibacterial activity against levofloxacin resistance selected Streptococcus pneumoniae 3009 with GyrA S81Y and ParC S79Y mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.016 ug ml-1 Antibacterial activity against gatifloxacin resistance selected Streptococcus pneumoniae 3009 after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.016 ug ml-1 Antibacterial activity against clarithromycin resistance selected Streptococcus pneumoniae 3009 after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.016 ug ml-1 Antibacterial activity against moxifloxacin resistance selected Streptococcus pneumoniae 1076 with ParC S79Y mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.016 ug ml-1 Antibacterial activity against gatifloxacin resistance selected Streptococcus pneumoniae 1076 with ParC S79Y mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against moxifloxacin resistance selected Streptococcus pneumoniae 3009 with GyrA S81F and ParC D83N mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against azithromycin resistance selected Streptococcus pneumoniae 1077 with 23S rRNA A2058G mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against clarithromycin resistance selected Streptococcus pneumoniae 3665 after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against moxifloxacin resistance selected Streptococcus pneumoniae 3676 with GyrA E85G, GyrB S478I and ParC S79Y mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against clarithromycin resistance selected Streptococcus pneumoniae 3676 after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against moxifloxacin resistance selected Streptococcus pneumoniae 3665 with GyrA S81Y mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.06 ug ml-1 Antimicrobial activity against Citrobacter gillenii CIP 106783 after 18 hrs by disk diffusion method ChEMBL. 17242148
MIC (functional) = 0.06 ug ml-1 Antimicrobial activity against Escherichia coli DH10B expressing GIL1 after 18 hrs by disk diffusion method ChEMBL. 17242148
MIC (functional) = 0.06 ug ml-1 Antimicrobial activity against Escherichia coli DH10B after 18 hrs by disk diffusion method ChEMBL. 17242148
MIC (functional) = 0.125 ug ml-1 Antibacterial activity against azithromycin resistance selected Streptococcus pneumoniae 3243 with L22 insertion 93SFRPRA94 mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 0.125 ug ml-1 Antibacterial activity against clarithromycin resistance selected Streptococcus pneumoniae 3243 with 23S rRNA A2059T mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 1 ug ml-1 Antibacterial activity against moxifloxacin resistance selected Streptococcus pneumoniae 24 with GyrA S81Y, GyrB P413S and ParC S79F mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 2 ug ml-1 Antibacterial activity against moxifloxacin resistance selected Streptococcus pneumoniae 19 with GyrA S81F mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 2 ug ml-1 Antibacterial activity against levofloxacin resistance selected Streptococcus pneumoniae 19 with GyrA S81Y and ParC D83Y mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 2 ug ml-1 Antibacterial activity against azithromycin resistance selected Streptococcus pneumoniae 2527 after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
MIC (functional) = 2 ug ml-1 Antibacterial activity against gatifloxacin resistance selected Streptococcus pneumoniae 37 with GyrA S81Y, GyrB E474K and ParC S79Y mutation after 10 antibiotic-free subcultures by macrodilution method ChEMBL. 17116666
Post Antibiotic Effe (functional) = 1.3 hr Antibacterial activity against Streptococcus pneumoniae assessed as period of suppression of bacterial growth ChEMBL. 17116666

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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