Detailed information for compound 1866968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.398 | Formula: C21H21F3N2O3
  • H donors: 2 H acceptors: 2 LogP: 3.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@@H]1CCCc2c1cccc2)CCNC(=O)c1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1
  • InChiKey: SGNRHEDBLPGDDC-GOSISDBHSA-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
Homo sapiens dihydroorotate dehydrogenase (quinone) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum 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 mexicana dihydroorotate dehydrogenase, 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
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 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
Trypanosoma brucei gambiense dihydroorotate dehydrogenase, putative 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
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 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
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 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
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 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
Schistosoma japonicum ko:K00226 dihydroorotate oxidase [EC1.3.3.1], 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
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
Plasmodium knowlesi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Babesia bovis dihydroorotate dehydrogenase 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 major dihydroorotate dehydrogenase 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
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 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
Leishmania infantum dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530 Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium falciparum dihydroorotate dehydrogenase 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
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP dihydroorotate dehydrogenase (quinone) 395 aa 361 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Zinc finger, C2H2 type family protein 0.0078 0.2913 0.2913
Schistosoma mansoni hypothetical protein 0.0033 0.0275 0.0275
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0343 0.0925
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.1733 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0343 0.0343
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1156 0.1156
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.02 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.1163 0.6709
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.02 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2913 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2913 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2913 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.2913 0.7864
Plasmodium falciparum dihydroorotate dehydrogenase 0.02 1 1
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0638 0.1721
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.02 1 0.5
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0638 0.1721
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0078 0.2913 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0343 0.0343
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0343 0.1976
Giardia lamblia PHD finger protein 15 0.0028 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2913 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1156 0.1156
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.3704 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.02 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.02 1 1
Leishmania major dihydroorotate dehydrogenase 0.02 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1156 0.6667
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.02 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0275 0.1586
Onchocerca volvulus Alhambra homolog 0.0028 0 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0343 0.0925
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.2913 0.7864
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.2913 0.7864
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0078 0.2913 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.2913 0.7864
Brugia malayi jmjC domain containing protein 0.0034 0.0343 0.0343
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.02 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2913 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.3704 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1156 0.6667
Schistosoma mansoni jumonji domain containing protein 0.0073 0.2608 0.2608
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.02 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0275 0.0275
Brugia malayi jmjC domain containing protein 0.0092 0.3704 0.3704

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.56 uM Inhibition of human recombinant DHODH LITERATURE. 27994748

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.