Detailed information for compound 1720384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.612 | Formula: C28H20N4O5S2
  • H donors: 1 H acceptors: 6 LogP: 6.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](N1C(=S)S/C(=C\c2cn(nc2c2ccc(cc2)[N+](=O)[O-])c2ccccc2)/C1=O)Cc1ccccc1
  • InChi: 1S/C28H20N4O5S2/c33-26-24(39-28(38)31(26)23(27(34)35)15-18-7-3-1-4-8-18)16-20-17-30(21-9-5-2-6-10-21)29-25(20)19-11-13-22(14-12-19)32(36)37/h1-14,16-17,23H,15H2,(H,34,35)/b24-16-/t23-/m1/s1
  • InChiKey: JXKMOVFWDGAQEB-KDYMBEQYSA-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
Onchocerca volvulus 0.1715 1 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0226 0.1103 0.1103
Plasmodium falciparum ornithine aminotransferase 0.0226 0.1103 0.5
Entamoeba histolytica aminopeptidase, putative 0.0042 0 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1592 0.9269 1
Mycobacterium ulcerans L-lysine aminotransferase 0.0226 0.1103 0.119
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1592 0.9269 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0042 0 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1592 0.9269 1
Echinococcus multilocularis Aminotransferase class III 0.0226 0.1103 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0226 0.1103 0.119
Trypanosoma cruzi aminopeptidase, putative 0.0042 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0226 0.1103 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0226 0.1103 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0226 0.1103 0.119
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0042 0 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0226 0.1103 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.1715 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0226 0.1103 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0226 0.1103 0.119
Echinococcus granulosus ornithine aminotransferase 0.0226 0.1103 1
Echinococcus granulosus Aminotransferase class III 0.0226 0.1103 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0226 0.1103 0.119
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0226 0.1103 0.119
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0042 0 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0226 0.1103 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0226 0.1103 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.1592 0.9269 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.1592 0.9269 1
Mycobacterium ulcerans hypothetical protein 0.1592 0.9269 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0226 0.1103 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli CCARM 1924 after 20 hrs by two fold serial dilution assay ChEMBL. 23123727

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

No literature references available for this target.

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