Detailed information for compound 347141

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.121 | Formula: C13H9Cl2NO4
  • H donors: 3 H acceptors: 3 LogP: 3.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)c1ccc(c(c1)Cl)Oc1ccc(cc1O)Cl
  • InChi: 1S/C13H9Cl2NO4/c14-8-2-4-12(10(17)6-8)20-11-3-1-7(5-9(11)15)13(18)16-19/h1-6,17,19H,(H,16,18)
  • InChiKey: NDRKLRUEEPVRJG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum enoyl-acyl carrier reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Chlamydia trachomatis 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 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
Plasmodium yoelii 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
Neospora caninum 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
Plasmodium knowlesi enoyl-acyl carrier reductase, putative 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

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
Schistosoma mansoni cyclin B 0.0272 1 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0272 1 0.5
Entamoeba histolytica cyclin family protein 0.0272 1 0.5
Echinococcus granulosus cyclins 0.0272 1 0.5
Trypanosoma brucei mitotic cyclin 6 0.0272 1 0.5
Echinococcus granulosus cyclin B 0.0272 1 0.5
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0272 1 0.5
Echinococcus multilocularis cyclin B 0.0272 1 0.5
Echinococcus multilocularis cyclins 0.0272 1 0.5
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0272 1 0.5
Onchocerca volvulus 0.0272 1 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.2588 0.5
Entamoeba histolytica cyclin family protein 0.0272 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0272 1 0.5
Trichomonas vaginalis cyclins, putative 0.0272 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.2588 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.2588 1
Echinococcus multilocularis cyclins 0.0272 1 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.2588 0.5
Trypanosoma cruzi CYC2-like cyclin, putative 0.0272 1 0.5
Trypanosoma cruzi cyclin, putative 0.0272 1 0.5
Schistosoma mansoni cyclins 0.0272 1 0.5
Trichomonas vaginalis cyclin B, putative 0.0272 1 1
Schistosoma mansoni cyclin B3 0.0272 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0272 1 1
Trichomonas vaginalis cyclins, putative 0.0272 1 1
Trichomonas vaginalis cyclin B, putative 0.0272 1 1
Leishmania major cyclin 0.0272 1 0.5
Echinococcus multilocularis cyclins 0.0272 1 0.5
Trichomonas vaginalis cyclin D, putative 0.0272 1 1
Trichomonas vaginalis cyclin B, putative 0.0272 1 1
Echinococcus granulosus cyclin B3 1 0.0272 1 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.2588 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0272 1 0.5
Echinococcus multilocularis cyclin b3 0.0272 1 0.5
Echinococcus multilocularis cyclins 0.0272 1 0.5
Trichomonas vaginalis cyclins, putative 0.0272 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0272 1 0.5
Trypanosoma cruzi cyclin 6, putative 0.0272 1 0.5
Plasmodium falciparum cyclin 0.0272 1 1
Trichomonas vaginalis cyclin D, putative 0.0272 1 1
Echinococcus multilocularis cyclins 0.0272 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0272 1 0.5
Echinococcus granulosus cyclin b3 0.0272 1 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.2588 0.5
Echinococcus granulosus cyclins 0.0272 1 0.5
Trypanosoma cruzi cyclin, putative 0.0272 1 0.5
Giardia lamblia Hypothetical protein 0.0272 1 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.2588 0.5
Echinococcus granulosus cyclins 0.0272 1 0.5
Giardia lamblia Cyclin A 0.0272 1 0.5
Trichomonas vaginalis cyclin B, putative 0.0272 1 1
Trichomonas vaginalis cyclin B, putative 0.0272 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0272 1 0.5
Trichomonas vaginalis cyclin A, putative 0.0272 1 1
Echinococcus multilocularis cyclins 0.0272 1 0.5
Echinococcus multilocularis cyclins 0.0272 1 0.5
Echinococcus granulosus cyclins 0.0272 1 0.5
Echinococcus multilocularis cyclin B3 1 0.0272 1 0.5
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0272 1 0.5
Entamoeba histolytica cyclin, putative 0.0272 1 0.5
Trichomonas vaginalis cyclins, putative 0.0272 1 1
Entamoeba histolytica cyclin, putative 0.0272 1 0.5
Trichomonas vaginalis cyclins, putative 0.0272 1 1
Echinococcus granulosus cyclins 0.0272 1 0.5
Trichomonas vaginalis cyclin B3, putative 0.0272 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 30.6 uM Inhibition of drug resistant Plasmodium falciparum Dd2 whole cell growth after 72 hrs exposure ChEMBL. 16198563
EC50 (functional) = 30.6 uM Inhibition of drug resistant Plasmodium falciparum Dd2 whole cell growth after 72 hrs exposure ChEMBL. 16198563
EC50 (functional) = 31.2 uM Inhibition of drug sensitive Plasmodium falciparum 3D7 whole cell growth after 72 hrs exposure ChEMBL. 16198563
EC50 (functional) = 31.2 uM Inhibition of drug sensitive Plasmodium falciparum 3D7 whole cell growth after 72 hrs exposure ChEMBL. 16198563
IC50 (binding) = 1200 nM Inhibition of PfENR enzymatic activity ChEMBL. 16198563
IC50 (binding) = 1200 nM Inhibition of PfENR enzymatic activity ChEMBL. 16198563

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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