Detailed information for compound 431077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.455 | Formula: C27H19N3O8
  • H donors: 4 H acceptors: 7 LogP: 3.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccnc(c1)C(=O)Nc1cc2ccc(c(c2oc1=O)C)O)Nc1cc2ccc(c(c2oc1=O)C)O
  • InChi: 1S/C27H19N3O8/c1-12-20(31)5-3-14-9-18(26(35)37-22(12)14)29-24(33)16-7-8-28-17(11-16)25(34)30-19-10-15-4-6-21(32)13(2)23(15)38-27(19)36/h3-11,31-32H,1-2H3,(H,29,33)(H,30,34)
  • InChiKey: OIOXUWPDAYNWGS-UHFFFAOYSA-N  

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
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.6297 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.3541 0.3541
Echinococcus granulosus endothelin converting enzyme 1 0.0093 0.5223 0.5079
Loa Loa (eye worm) peptidase family M13 containing protein 0.0069 0.3421 0.3421
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0158 1 1
Loa Loa (eye worm) carboxylesterase 0.0027 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0027 0.0292 0.0292
Brugia malayi Carboxylesterase family protein 0.0027 0.0292 0.0292
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0108 0.6297 1
Schistosoma mansoni hypothetical protein 0.0024 0.012 0.012
Loa Loa (eye worm) hypothetical protein 0.0071 0.3541 0.3541
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0093 0.5223 0.8211
Schistosoma mansoni hypothetical protein 0.0024 0.012 0.012
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0474 0.0303
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.1802 0.1802
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0027 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0024 0.0124 0.0124
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.6297 0.6297
Schistosoma mansoni acetylcholinesterase 0.0027 0.0292 0.0292
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0474 0.0303
Schistosoma mansoni neprilysin 0.0024 0.012 0.012
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0093 0.5223 0.5223
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0027 0.0292 0.0292
Echinococcus granulosus 6 phosphofructokinase 0.0108 0.6297 0.6186
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0047 0.1802 0.1802
Toxoplasma gondii phosphofructokinase PFKII 0.0029 0.0474 0.0686
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.1802 0.1802
Loa Loa (eye worm) hypothetical protein 0.0071 0.3541 0.3541
Loa Loa (eye worm) acetylcholinesterase 1 0.0158 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0024 0.012 0.012
Loa Loa (eye worm) hypothetical protein 0.0027 0.0292 0.0292
Mycobacterium ulcerans 6-phosphofructokinase 0.0108 0.6297 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.5223 0.5223
Brugia malayi Carboxylesterase family protein 0.0158 1 1
Loa Loa (eye worm) hypothetical protein 0.0158 1 1
Brugia malayi Carboxylesterase family protein 0.0027 0.0292 0.0292
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.6297 0.6297
Schistosoma mansoni hypothetical protein 0.0024 0.012 0.012
Loa Loa (eye worm) hypothetical protein 0.0027 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0027 0.0292 0.0292
Brugia malayi phosphofructokinase 0.0108 0.6297 0.6297
Loa Loa (eye worm) hypothetical protein 0.0046 0.1739 0.1739
Mycobacterium ulcerans zinc metalloprotease 0.0093 0.5223 0.8211
Loa Loa (eye worm) hypothetical protein 0.0027 0.0292 0.0292
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0474 0.0303
Schistosoma mansoni neuroligin 3 (S09 family) 0.0027 0.0292 0.0292
Brugia malayi hypothetical protein 0.0027 0.0292 0.0292
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0474 1
Toxoplasma gondii peptidase family M13 protein 0.0093 0.5223 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0029 0.0474 0.0686
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0474 1
Echinococcus multilocularis acetylcholinesterase 0.0158 1 1
Loa Loa (eye worm) carboxylesterase 0.0158 1 1
Toxoplasma gondii 6-phosphofructokinase 0.0029 0.0474 0.0686
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.0474 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0047 0.1802 0.1802
Echinococcus multilocularis endothelin converting enzyme 1 0.0093 0.5223 0.5079
Loa Loa (eye worm) hypothetical protein 0.0069 0.3421 0.3421
Loa Loa (eye worm) hypothetical protein 0.0027 0.0292 0.0292
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.0474 1
Schistosoma mansoni gliotactin 0.0027 0.0292 0.0292
Brugia malayi 6-phosphofructokinase 0.0108 0.6297 0.6297
Loa Loa (eye worm) phosphofructokinase 0.0108 0.6297 0.6297
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0029 0.0474 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.6297 1
Schistosoma mansoni hypothetical protein 0.0024 0.012 0.012
Brugia malayi Peptidase family M13 containing protein 0.0093 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0093 0.5223 0.5223
Echinococcus multilocularis 6 phosphofructokinase 0.0108 0.6297 0.6186
Loa Loa (eye worm) hypothetical protein 0.0069 0.3421 0.3421
Loa Loa (eye worm) hypothetical protein 0.0071 0.3541 0.3541
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0474 0.0303
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0474 0.0303
Schistosoma mansoni neprilysin-2 (M13 family) 0.0047 0.1802 0.1802
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0474 0.5
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0108 0.6297 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0108 0.6297 0.6297
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0093 0.5223 0.5223
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.6297 1
Echinococcus multilocularis acetylcholinesterase 0.0158 1 1
Leishmania major ATP-dependent phosphofructokinase 0.0108 0.6297 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0108 0.6297 1
Echinococcus granulosus acetylcholinesterase 0.0158 1 1
Schistosoma mansoni hypothetical protein 0.0024 0.012 0.012
Brugia malayi Carboxylesterase family protein 0.0027 0.0292 0.0292
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0108 0.6297 1
Trichomonas vaginalis phosphofructokinase, putative 0.0029 0.0474 0.0303
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0108 0.6297 1
Loa Loa (eye worm) carboxylesterase 0.0027 0.0292 0.0292
Schistosoma mansoni 6-phosphofructokinase 0.0108 0.6297 0.6297
Schistosoma mansoni hypothetical protein 0.0024 0.012 0.012
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0027 0.0292 0.0292
Onchocerca volvulus 0.0046 0.1739 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0093 0.5223 0.5223
Loa Loa (eye worm) hypothetical protein 0.0071 0.3541 0.3541
Schistosoma mansoni BC026374 protein (S09 family) 0.0027 0.0292 0.0292
Echinococcus granulosus acetylcholinesterase 0.0158 1 1
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0029 0.0474 0.0303
Brugia malayi Carboxylesterase family protein 0.0027 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0069 0.3421 0.3421
Loa Loa (eye worm) hypothetical protein 0.0071 0.3541 0.3541
Echinococcus granulosus carboxylesterase 5A 0.0158 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.3421 0.3421
Entamoeba histolytica phosphofructokinase, putative 0.0108 0.6297 1
Loa Loa (eye worm) hypothetical protein 0.0158 1 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.0474 0.5
Brugia malayi hypothetical protein 0.0024 0.0124 0.0124
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.6297 1
Echinococcus multilocularis carboxylesterase 5A 0.0158 1 1
Brugia malayi 6-phosphofructokinase 0.0108 0.6297 0.6297
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.6297 1
Trichomonas vaginalis phosphofructokinase, putative 0.0108 0.6297 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0069 0.3421 0.3421

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor positive MCF7 cells after 72 hrs ChEMBL. 17656092
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor negative SKBr3 cells over-expressing Her2 after 72 hrs ChEMBL. 17656092
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor positive MCF7 cells after 72 hrs ChEMBL. 17656092
IC50 (functional) > 100 uM Antiproliferative activity against human estrogen receptor negative SKBr3 cells over-expressing Her2 after 72 hrs ChEMBL. 17656092

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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