Detailed information for compound 1855141

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.362 | Formula: C21H17F2NO2
  • H donors: 2 H acceptors: 2 LogP: 5.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1O)F)F)NCC(c1ccccc1)c1ccccc1
  • InChi: 1S/C21H17F2NO2/c22-18-12-11-16(20(25)19(18)23)21(26)24-13-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,17,25H,13H2,(H,24,26)
  • InChiKey: BPKBNAOZMLWHGV-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 dihydroorotate dehydrogenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania infantum dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530 Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma congolense dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania donovani dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Neospora caninum dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Schistosoma japonicum ko:K00226 dihydroorotate oxidase [EC1.3.3.1], putative Get druggable targets OG5_127289 All targets in OG5_127289
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative Get druggable targets OG5_127289 All targets in OG5_127289
Schistosoma mansoni dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Babesia bovis dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania mexicana dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania major dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium knowlesi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium yoelii dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative Get druggable targets OG5_127289 All targets in OG5_127289
Theileria parva dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania braziliensis dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei gambiense dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium falciparum dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Candida albicans likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin Get druggable targets OG5_127289 All targets in OG5_127289
Candida albicans likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium berghei dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289

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
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Echinococcus granulosus muscleblind protein 0.0156 0.7357 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0067 0.2019 0.2627
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0078 0.2672 0.4251
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.02 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2672 0.4251
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1108 0.1368
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0064 0.1814 0.2343
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0097 0.3833 0.3643
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 0.2469
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0097 0.3833 0.3643
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0097 0.3833 0.2469
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1108 0.1002
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 0.2469
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.02 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2672 0.4251
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0097 0.3833 0.2469
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0067 0.2019 0.2627
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2672 0.4251
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0097 0.3833 0.2469
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0097 0.3833 0.376
Loa Loa (eye worm) hypothetical protein 0.0156 0.7357 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.02 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0078 0.2672 0.1052
Loa Loa (eye worm) hypothetical protein 0.0156 0.7357 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2672 0.4251
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 0.2469
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0064 0.1814 0.2343
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0097 0.3833 0.2469
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0097 0.3833 0.376
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0097 0.3833 0.376
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.02 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0097 0.3833 0.3643
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1108 0.1002
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0097 0.3833 0.2469
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.02 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1108 0.1368
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0097 0.3833 0.376
Plasmodium falciparum dihydroorotate dehydrogenase 0.02 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.02 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.02 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.2672 0.1549
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0097 0.3833 0.3643
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.2672 0.1549
Leishmania major dihydroorotate dehydrogenase 0.02 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0097 0.3833 0.2469
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0097 0.3833 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.02 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0097 0.3833 0.2469
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1814 0.2343
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0097 0.3833 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0097 0.3833 0.376
Echinococcus multilocularis muscleblind protein 1 0.0156 0.7357 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0097 0.3833 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0078 0.2672 0.2585
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.2672 0.1549
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.2672 0.1549
Brugia malayi Muscleblind-like protein 0.0156 0.7357 0.7325
Echinococcus multilocularis muscleblind protein 0.0156 0.7357 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0097 0.3833 0.2469
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0097 0.3833 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2672 0.4251
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0097 0.3833 0.2469
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 100 uM Antiplasmodial activity against Plasmodium falciparum 3D7 after 48 hrs by [3H]-hypoxanthine incorporation assay ChEMBL. No reference
IC50 (binding) = 9.9 uM Inhibition of N-terminal truncated Plasmodium falciparum recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis ChEMBL. No reference
IC50 (binding) = 130 uM Inhibition of N-terminal truncated human recombinant DHODH assessed as ubiquinone reduction to 2,6-dichloroindophenol by spectrophotometric analysis 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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