Detailed information for compound 935992

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.28 | Formula: C15H12N4O5
  • H donors: 1 H acceptors: 5 LogP: 0.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(=O)oc2c1ccc(c2)[N+](=O)[O-])NCc1ccccn1
  • InChi: 1S/C15H12N4O5/c20-14(17-8-10-3-1-2-6-16-10)9-18-12-5-4-11(19(22)23)7-13(12)24-15(18)21/h1-7H,8-9H2,(H,17,20)
  • InChiKey: CWZNLIFVJRWTQV-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
Trichomonas vaginalis hypothetical protein 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
Wolbachia endosymbiont of Brugia malayi enoyl-ACP 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
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium vivax enoyl-acyl carrier protein 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
Toxoplasma gondii enoyl-acyl carrier reductase ENR 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
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
Plasmodium falciparum enoyl-acyl carrier 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
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
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 1 1
Brugia malayi intracellular kinase 0.0209 0.9293 1
Echinococcus granulosus protein kinase shaggy 0.0209 0.9293 1
Giardia lamblia Kinase, CMGC GSK 0.0209 0.9293 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 1 1
Giardia lamblia Kinase, CMGC GSK 0.0209 0.9293 0.5
Echinococcus multilocularis protein kinase shaggy 0.0209 0.9293 1
Entamoeba histolytica protein kinase domain containing protein 0.0209 0.9293 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0209 0.9293 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0209 0.9293 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0209 0.9293 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0209 0.9293 1
Entamoeba histolytica protein kinase, putative 0.0209 0.9293 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 1 1
Onchocerca volvulus 0.0209 0.9293 1
Trichomonas vaginalis hypothetical protein 0.0223 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0209 0.9293 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 1 1
Trypanosoma brucei protein kinase, putative 0.0209 0.9293 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0209 0.9293 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 1 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0209 0.9293 0.9293
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0209 0.9293 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0209 0.9293 0.9293
Plasmodium falciparum glycogen synthase kinase 3 0.0209 0.9293 0.9293
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0209 0.9293 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.23 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) = 33.35 % Cytotoxicity against mouse RAW264.7 cells at 100 uM after 72 hrs by MTT assay ChEMBL. 25282650
Inhibition (binding) = 68.12 % 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) = 9.51 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 28 days by two-fold agar dilution method in presence of piperine ChEMBL. 25282650
MIC (functional) = 38.07 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 28 days by two-fold agar dilution method in presence of verapamil ChEMBL. 25282650
MIC (functional) = 76.15 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 28 days by two-fold agar dilution method 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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