Detailed information for compound 70181

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.401 | Formula: C25H17F2N2NaO2
  • H donors: 0 H acceptors: 3 LogP: 6.6 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(C(=O)[O-])c(c(n2)N1CCc2c1cccc2c1ccccc1F)C.[Na+]
  • InChi: 1S/C25H18F2N2O2.Na/c1-14-23(25(30)31)19-13-15(26)9-10-21(19)28-24(14)29-12-11-18-16(6-4-8-22(18)29)17-5-2-3-7-20(17)27;/h2-10,13H,11-12H2,1H3,(H,30,31);/q;+1/p-1
  • InChiKey: MIBXMDMHPLAWAV-UHFFFAOYSA-M  

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) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530 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
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 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
Plasmodium berghei 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
Babesia bovis 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
Leishmania major 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
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 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 vivax dihydroorotate dehydrogenase, mitochondrial precursor, 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
Trypanosoma brucei gambiense 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
Trypanosoma congolense dihydroorotate dehydrogenase, 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
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
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 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
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 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 (fumarate), 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
Leishmania braziliensis dihydroorotate dehydrogenase 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

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
Echinococcus multilocularis nephrin 0.0372 0.6637 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.022 0.2542 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.022 0.2542 1
Echinococcus granulosus nephrin 0.0372 0.6637 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.022 0.2542 0.383
Trypanosoma brucei isocitrate dehydrogenase, putative 0.022 0.2542 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.022 0.2542 0.383
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.022 0.2542 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0476 0.9427 0.9282
Schistosoma mansoni hypothetical protein 0.0372 0.6637 1
Echinococcus granulosus nephrin 0.0372 0.6637 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0476 0.9427 1
Echinococcus multilocularis conserved hypothetical protein 0.0372 0.6637 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.022 0.2542 0.383
Brugia malayi isocitrate dehydrogenase 0.022 0.2542 0.0659
Echinococcus granulosus Immunoglobulin 0.0372 0.6637 1
Toxoplasma gondii isocitrate dehydrogenase 0.022 0.2542 1
Echinococcus multilocularis isocitrate dehydrogenase 0.022 0.2542 0.383
Loa Loa (eye worm) isocitrate dehydrogenase 0.022 0.2542 0.2696
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.022 0.2542 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.022 0.2542 1
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0125 0 0.5
Brugia malayi Isocitrate dehydrogenase 0.022 0.2542 0.0659
Echinococcus multilocularis Immunoglobulin 0.0372 0.6637 1
Toxoplasma gondii isocitrate dehydrogenase 0.022 0.2542 1
Schistosoma mansoni hypothetical protein 0.0372 0.6637 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.02 0.2015 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.022 0.2542 0.383
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.022 0.2542 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.022 0.2542 0.383
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.02 0.2015 0.5
Echinococcus multilocularis irregular chiasm roughest protein immunoglobulin set domain containing protein 0.0372 0.6637 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.022 0.2542 1
Echinococcus granulosus irregular chiasm roughest protein 0.0372 0.6637 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0476 0.9427 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.02 0.2015 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.022 0.2542 0.383
Brugia malayi Immunoglobulin I-set domain containing protein 0.0476 0.9427 0.9282
Schistosoma mansoni dihydroorotate dehydrogenase 0.02 0.2015 0.3037

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.8 nM Ability to inhibit proliferation in a mixture of human lymphocytes from two unrelated donors in MLR (human mixed lymphocyte reaction) ChEMBL. 9873427
Ki (binding) = 24 nM Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate ChEMBL. 9873427
Ki (binding) = 24 nM Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate ChEMBL. 9873427

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.