Detailed information for compound 1522021

Basic information

Technical information
  • TDR Targets ID: 1522021
  • Name: N-(4-tert-butylphenyl)-5-methyl-[1,2,4]triazo lo[5,1-b]pyrimidin-7-amine
  • MW: 281.356 | Formula: C16H19N5
  • H donors: 1 H acceptors: 3 LogP: 4.04 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(Nc2ccc(cc2)C(C)(C)C)n2c(n1)ncn2
  • InChi: 1S/C16H19N5/c1-11-9-14(21-15(19-11)17-10-18-21)20-13-7-5-12(6-8-13)16(2,3)4/h5-10,20H,1-4H3
  • InChiKey: YJGFOPGAFBGHRI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-tert-butylphenyl)-(5-methyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl)amine
  • ZINC07735882
  • T5473025

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
Plasmodium falciparum dihydroorotate dehydrogenase 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
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, 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
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), 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
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 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 infantum dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530 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
Babesia bovis 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
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, 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
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
Schistosoma japonicum ko:K00226 dihydroorotate oxidase [EC1.3.3.1], 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
Leishmania mexicana dihydroorotate dehydrogenase, 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 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
Theileria parva 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
Leishmania major 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
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 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 leprae Probable dihydroorotate dehydrogenase PyrD 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
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1788 0.1788
Schistosoma mansoni dihydroorotate dehydrogenase 0.02 0.975 0.975
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.02 0.975 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1788 0.1788
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 0.975 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2957 0.2957
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2957 1
Entamoeba histolytica hypothetical protein 0.0043 0.114 0.3742
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1788 0.1788
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2957 0.2957
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0078 0.3046 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2957 0.2957
Plasmodium falciparum dihydroorotate dehydrogenase 0.02 0.975 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.02 0.975 1
Entamoeba histolytica hypothetical protein 0.0043 0.114 0.3742
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.02 0.975 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.02 0.975 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.3046 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1788 0.1788
Entamoeba histolytica hypothetical protein 0.0043 0.114 0.3742
Loa Loa (eye worm) RNA binding protein 0.0076 0.2957 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1788 0.1788
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0078 0.3046 1
Leishmania major dihydroorotate dehydrogenase 0.02 0.975 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1788 0.1788
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1788 0.1834
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.02 0.975 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1788 0.6048
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2957 0.2957
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.3046 0.3046
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2957 0.2957
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2957 0.2957
Entamoeba histolytica hypothetical protein 0.0043 0.114 0.3742
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.3046 1
Brugia malayi RNA binding protein 0.0076 0.2957 0.3032
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2957 0.2957
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 0.975 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 0.975 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.114 0.114
Brugia malayi hypothetical protein 0.0043 0.114 0.1169
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 0.975 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.3046 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.3046 0.3046
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0078 0.3046 0.3124
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.114 0.114
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.3046 0.3046
Brugia malayi TAR-binding protein 0.0076 0.2957 0.3032
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.02 0.975 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1788 0.1788
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.3046 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2957 0.3032
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.02 0.975 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0078 0.3046 0.3124
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.3046 0.3046
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2957 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 0.975 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.3046 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.114 0.114
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.114 0.114

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.32 uM Antimalarial activity against Plasmodium falciparum 3D7 infected in human A positive erythrocytes by [3H]hypoxanthine uptake assay in presence of serum in medium ChEMBL. 21517059
IC50 (binding) = 0.078 uM Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay ChEMBL. 21517059
IC50 (binding) > 100 uM Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay ChEMBL. 21517059
PPB (ADMET) = 93.2 % Plasma protein binding in human by albumin chromatographic method ChEMBL. 21517059

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21517059

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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