Detailed information for compound 936000

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.278 | Formula: C12H7N5O7S
  • H donors: 1 H acceptors: 7 LogP: 1.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(=O)oc2c1ccc(c2)[N+](=O)[O-])Nc1ncc(s1)[N+](=O)[O-]
  • InChi: 1S/C12H7N5O7S/c18-9(14-11-13-4-10(25-11)17(22)23)5-15-7-2-1-6(16(20)21)3-8(7)24-12(15)19/h1-4H,5H2,(H,13,14,18)
  • InChiKey: LTNDMQJXEDUHAD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax enoyl-acyl carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium yoelii enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Get druggable targets OG5_130466 All targets in OG5_130466
Toxoplasma gondii enoyl-acyl carrier reductase ENR Get druggable targets OG5_130466 All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium falciparum enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Neospora caninum enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium knowlesi enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Trichomonas vaginalis hypothetical protein Get druggable targets OG5_130466 All targets in OG5_130466
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
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0 0.5
Leishmania major pteridine reductase 1 0.0015 0 0.5
Trypanosoma brucei pteridine reductase 1 0.0015 0 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 1 1
Onchocerca volvulus 0.0015 0 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0015 0 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0015 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0015 0 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 1 1
Trichomonas vaginalis hypothetical protein 0.0223 1 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0015 0 0.5
Schistosoma mansoni dihydropteridine reductase 0.0015 0 0.5
Leishmania major oxidoreductase-like protein 0.0015 0 0.5
Loa Loa (eye worm) oxidoreductase 0.0015 0 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0015 0 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 1 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0015 0 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 1 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0015 0 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0015 0 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0015 0 0.5
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0015 0 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0015 0 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 1 1
Trypanosoma brucei oxidoreductase-like protein 0.0015 0 0.5
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0015 0 0.5
Onchocerca volvulus 0.0015 0 0.5
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0015 0 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.12 uM Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate incubated for 2 hrs prior to substrate addition by spectrophotometry ChEMBL. 25282650
Inhibition (ADMET) = 43.79 % Cytotoxicity against mouse RAW264.7 cells at 100 uM after 72 hrs by MTT assay ChEMBL. 25282650
Inhibition (binding) = 82.43 % Inhibition of Mycobacterium tuberculosis recombinant His6-tagged InhA expressed in Escherichia coli BL21(DE3) using 2-trans-decenoyl-CoA as substrate at 10 uM incubated for 2 hrs prior to substrate addition by spectrophotometry ChEMBL. 25282650
MIC (functional) = 17.11 uM Antimicrobial activity against extensively drug-resistant Mycobacterium tuberculosis XDR-TB after 28 days by two-fold agar dilution method ChEMBL. 25282650
Tm (binding) = 1.9 degrees C Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as stability of protein/ligand complex measured as positive melting temperature shift by DFS technique ChEMBL. 25282650

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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