Detailed information for compound 1261371

Basic information

Technical information
  • TDR Targets ID: 1261371
  • Name: [2-[2-(1H-indol-3-yl)ethyl]-3-[(E)-3-methoxyp rop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-y l] quinoxaline-2-carboxylate
  • MW: 560.599 | Formula: C33H28N4O5
  • H donors: 1 H acceptors: 5 LogP: 4.15 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC/C=C/c1cc2=CC(=O)C(C(=O)c2cn1CCc1c[nH]c2c1cccc2)(C)OC(=O)c1cnc2c(n1)cccc2
  • InChi: 1S/C33H28N4O5/c1-33(42-32(40)29-19-35-27-11-5-6-12-28(27)36-29)30(38)17-22-16-23(8-7-15-41-2)37(20-25(22)31(33)39)14-13-21-18-34-26-10-4-3-9-24(21)26/h3-12,16-20,34H,13-15H2,1-2H3/b8-7+
  • InChiKey: ZWQXFULGUWZXPI-BQYQJAHWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[2-(1H-indol-3-yl)ethyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-7-isoquinolyl] quinoxaline-2-carboxylate
  • 2-quinoxalinecarboxylic acid [2-[2-(1H-indol-3-yl)ethyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-7-isoquinolyl] ester
  • quinoxaline-2-carboxylic acid [2-[2-(1H-indol-3-yl)ethyl]-6,8-diketo-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-7-isoquinolyl] ester
  • [2-[2-(1H-indol-3-yl)ethyl]-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-isoquinolin-7-yl] quinoxaline-2-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1096 0.5261 0.5
Entamoeba histolytica hypothetical protein 0.1096 0.5261 0.4742
Trichomonas vaginalis conserved hypothetical protein 0.1096 0.5261 0.4742
Plasmodium vivax polyprenol reductase, putative 0.1096 0.5261 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1096 0.5261 0.4742
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.1096 0.5261 0.4742
Loa Loa (eye worm) hypothetical protein 0.1096 0.5261 0.5261
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.192 1 1
Brugia malayi Synaptic glycoprotein SC2 0.1096 0.5261 0.5261
Loa Loa (eye worm) hypothetical protein 0.1096 0.5261 0.5261
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1096 0.5261 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.192 1 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.1096 0.5261 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.1096 0.5261 1
Plasmodium falciparum polyprenol reductase, putative 0.1096 0.5261 0.5
Onchocerca volvulus 0.1096 0.5261 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.0986 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.192 1 1
Giardia lamblia Synaptic glycoprotein SC2 0.1096 0.5261 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1096 0.5261 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1096 0.5261 0.4742
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.375 0.7128
Entamoeba histolytica steroid 5-alpha reductase, putative 0.192 1 1
Echinococcus granulosus synaptic glycoprotein sc2 0.1096 0.5261 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.1096 0.5261 0.4742
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.192 1 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.1096 0.5261 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.375 0.7128
Echinococcus granulosus microtubule associated protein 2 0.0833 0.375 0.7128
Mycobacterium ulcerans hypothetical protein 0.192 1 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1096 0.5261 0.4742
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1096 0.5261 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1096 0.5261 0.4742
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.192 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1096 0.5261 0.4742
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.192 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.192 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.192 1 1
Loa Loa (eye worm) hypothetical protein 0.192 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4092 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

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

No literature references available for this target.

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