Detailed information for compound 1607772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.785 | Formula: C16H16ClN5
  • H donors: 1 H acceptors: 3 LogP: 4.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Nc1cc(C)nc2n1nc(n2)CC1CC1
  • InChi: 1S/C16H16ClN5/c1-10-8-15(19-13-6-4-12(17)5-7-13)22-16(18-10)20-14(21-22)9-11-2-3-11/h4-8,11,19H,2-3,9H2,1H3
  • InChiKey: NMNLRVSASUKIQX-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 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
Theileria parva 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
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 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
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
Plasmodium yoelii dihydroorotate dehydrogenase, 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
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
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
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
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
Leishmania donovani dihydroorotate dehydrogenase 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
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, 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 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

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 multilocularis transient receptor potential cation channel 0.0157 0 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.02 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0157 0 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.02 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0157 0 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.02 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.02 1 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0157 0 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0 1
Echinococcus granulosus transient receptor potential cation channel 0.0157 0 1
Loa Loa (eye worm) hypothetical protein 0.0157 0 1
Echinococcus granulosus transient receptor potential cation channel 0.0157 0 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.02 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0157 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0157 0 0.5
Leishmania major dihydroorotate dehydrogenase 0.02 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.02 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0157 0 0.5
Onchocerca volvulus 0.0157 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0157 0 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.02 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.02 1 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.02 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine incorporation assay in presence of human serum ChEMBL. 21696174
IC50 (binding) Inhibition of human C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay ChEMBL. 21696174
IC50 (binding) = 12 uM Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed in Escherichia coli by DCIP reduction assay ChEMBL. 21696174

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.

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