Detailed information for compound 1250310

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.398 | Formula: C24H16FN3O7
  • H donors: 2 H acceptors: 6 LogP: 4.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)COc1cc(ccc1O)/C=C/1\C(=O)N(N=C1C(=O)O)c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C24H16FN3O7/c25-16-7-4-14(5-8-16)13-35-21-11-15(6-9-20(21)29)10-19-22(24(31)32)26-27(23(19)30)17-2-1-3-18(12-17)28(33)34/h1-12,29H,13H2,(H,31,32)/b19-10-
  • InChiKey: WCDUFYWULUEUHS-GRSHGNNSSA-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
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608

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
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0422 0.0422
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0422 0.0422
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0132 0.1436 0.1436
Loa Loa (eye worm) hexokinase type II 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0508 0.6691 0.5396
Schistosoma mansoni hexokinase 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.2901 0.0123
Loa Loa (eye worm) hexokinase 0.0745 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0338 0.4313 0.336
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0338 0.4313 0.3434
Echinococcus multilocularis hexokinase 0.0745 1 1
Schistosoma mansoni glutamate receptor kainate 0.0055 0.0357 0.0357
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0039 0.0141 0.0141
Brugia malayi hexokinase type II 0.0237 0.2901 0.1711
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0039 0.0141 0.0141
Trypanosoma brucei hexokinase 0.0745 1 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0132 0.1436 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0338 0.4313 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0132 0.1436 0.5
Plasmodium falciparum hexokinase 0.0745 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0338 0.4313 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0132 0.1436 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0338 0.4313 0.4313
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0422 0.0422
Trypanosoma brucei hexokinase 0.0745 1 1
Loa Loa (eye worm) hexokinase 0.0467 0.6122 0.4604
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0338 0.4313 0.336
Brugia malayi Hexokinase family protein 0.0467 0.6122 0.5472
Onchocerca volvulus 0.0745 1 1
Brugia malayi Hexokinase family protein 0.0745 1 1
Brugia malayi Hexokinase family protein 0.0231 0.2813 0.1608
Schistosoma mansoni glutamate receptor kainate 0.0055 0.0357 0.0357
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0132 0.1436 0.1436
Toxoplasma gondii hexokinase 0.0745 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0132 0.1436 0.1436
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0132 0.1436 0.5
Echinococcus granulosus hexokinase 0.0745 1 1
Schistosoma mansoni hypothetical protein 0.0125 0.1339 0.1339
Onchocerca volvulus 0.0745 1 1
Leishmania major hexokinase, putative 0.0745 1 1
Plasmodium vivax hexokinase, putative 0.0745 1 1
Echinococcus multilocularis hexokinase type 2 0.0745 1 1
Trypanosoma brucei hexokinase, putative 0.0745 1 1
Trypanosoma cruzi hexokinase, putative 0.0745 1 1
Echinococcus multilocularis hexokinase 0.0745 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0132 0.1436 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0039 0.0141 0.0141
Echinococcus multilocularis NMDA receptor 0.0039 0.0141 0.0141
Loa Loa (eye worm) hexokinase 0.0745 1 1
Entamoeba histolytica hexokinase 2 0.0745 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0338 0.4313 0.336
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0422 0.0422
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0039 0.0141 0.0141
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0132 0.1436 0.5
Echinococcus granulosus hexokinase 0.0745 1 1
Treponema pallidum hexokinase (hxk) 0.0745 1 0.5
Leishmania major hexokinase, putative 0.0745 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0338 0.4313 0.336
Echinococcus granulosus hexokinase type 2 0.0745 1 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.2901 0.0123
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0059 0.0422 0.0422
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0132 0.1436 0.1436
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0059 0.0422 0.0422
Echinococcus multilocularis hexokinase 0.0745 1 1
Trypanosoma cruzi hexokinase, putative 0.0745 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0338 0.4313 0.336
Echinococcus granulosus hexokinase 0.0745 1 1
Onchocerca volvulus 0.0745 1 1
Entamoeba histolytica hexokinase 1 0.0745 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0338 0.4313 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0338 0.4313 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 20864343
IC50 (binding) = 95 uM Inhibition of HIV1 integrase 3' processing activity ChEMBL. 20864343

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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