Detailed information for compound 182593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.419 | Formula: C17H21BrN6O7S2
  • H donors: 3 H acceptors: 7 LogP: -1.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCS(=O)(=O)C1=C(C(=O)O)N2N(C1)C[C@@H](C2=O)NC(=O)/C(=N/OCCBr)/c1csc(n1)N
  • InChi: 1S/C17H21BrN6O7S2/c1-2-5-33(29,30)11-7-23-6-9(15(26)24(23)13(11)16(27)28)20-14(25)12(22-31-4-3-18)10-8-32-17(19)21-10/h8-9H,2-7H2,1H3,(H2,19,21)(H,20,25)(H,27,28)/b22-12+/t9-/m0/s1
  • InChiKey: LMEHZBUIZQUZJA-USTIHIBFSA-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
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0114 0.6584 0.5
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0114 0.6584 1
Echinococcus granulosus muscleblind protein 0.0161 1 1
Schistosoma mansoni PwLAP aminopeptidase (M17 family) 0.0023 0 0.5
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0114 0.6584 1
Loa Loa (eye worm) hypothetical protein 0.0161 1 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0114 0.6584 1
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0114 0.6584 0.5
Echinococcus multilocularis leucine aminopeptidase protein 0.0114 0.6584 0.6584
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0114 0.6584 1
Echinococcus multilocularis muscleblind protein 1 0.0161 1 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0114 0.6584 0.5
Echinococcus granulosus leucine aminopeptidase protein 0.0114 0.6584 0.6584
Toxoplasma gondii leucyl aminopeptidase LAP 0.0114 0.6584 0.5
Mycobacterium ulcerans leucyl aminopeptidase 0.0114 0.6584 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 1 1
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0114 0.6584 0.5
Echinococcus multilocularis muscleblind protein 0.0161 1 1
Schistosoma mansoni leucine aminopeptidase 0.0023 0 0.5
Chlamydia trachomatis cytosol aminopeptidase 0.0114 0.6584 0.5
Plasmodium falciparum M17 leucyl aminopeptidase 0.0114 0.6584 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.03 ug ml-1 In vitro antibacterial activity against Klebsiella X26 ChEMBL. 8230112
MIC (functional) = 0.06 ug ml-1 In vitro antibacterial activity against Streptococcus pneumoniae PARK ChEMBL. 8230112
MIC (functional) = 0.125 ug ml-1 In vitro antibacterial activity against Haemophilus influenza C.L ChEMBL. 8230112
MIC (functional) = 0.25 ug ml-1 In vitro antibacterial activity against E. coli EC14 ChEMBL. 8230112
MIC (functional) = 0.25 ug ml-1 In vitro antibacterial activity against E. coli EC14 ChEMBL. 8230112
MIC (functional) = 0.5 ug ml-1 In vitro antibacterial activity against Enterobacter aerogenes C32 ChEMBL. 8230112
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity against Staphylococcus aureus X1.1 ChEMBL. 8230112
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity against Staphylococcus epidermidis 222 ChEMBL. 8230112
MIC (functional) > 128 ug ml-1 In vitro antibacterial activity against Pseudomonas PS72 ChEMBL. 8230112

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

1 literature reference was collected for this gene.

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