Detailed information for compound 310614

Basic information

Technical information
  • TDR Targets ID: 310614
  • Name: 5-[(4-tert-butylphenyl)methoxy]pyrimidine-2,4 -diamine
  • MW: 272.346 | Formula: C15H20N4O
  • H donors: 2 H acceptors: 2 LogP: 2.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(c(n1)N)OCc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C15H20N4O/c1-15(2,3)11-6-4-10(5-7-11)9-20-12-8-18-14(17)19-13(12)16/h4-8H,9H2,1-3H3,(H4,16,17,18,19)
  • InChiKey: DCOTUKJUYREKGG-UHFFFAOYSA-N  

Network

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Synonyms

  • [2-amino-5-(4-tert-butylbenzyl)oxy-pyrimidin-4-yl]amine
  • 5-(4-Tert-Butyl-benzyloxy)-pyrimidine-2,4-diamine
  • AIDS-195922
  • AIDS195922

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410

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
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0166 0.1443 0.1329
Leishmania major nucleoside phosphorylase-like protein 0.0166 0.1443 0.5014
Plasmodium falciparum purine nucleoside phosphorylase 0.0166 0.1443 0.5014
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0166 0.1443 0.1074
Onchocerca volvulus 0.0115 0.0763 0.0364
Leishmania major methylthioadenosine phosphorylase, putative 0.0166 0.1443 0.5014
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0166 0.1443 0.1074
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Toxoplasma gondii phosphorylase family protein 0.0166 0.1443 0.5014
Schistosoma mansoni uridine phosphorylase 0.0166 0.1443 0.1074
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0242 0.2467 1
Schistosoma mansoni uridine phosphorylase 0.0166 0.1443 0.1074
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0166 0.1443 0.5014
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1443 0.1074
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0801 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0801 1 1
Loa Loa (eye worm) uridine phosphorylase 0.0166 0.1443 0.1858
Loa Loa (eye worm) transcription factor SMAD2 0.0141 0.1104 0.1422
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0166 0.1443 0.5014
Echinococcus multilocularis dihydrofolate reductase 0.0255 0.264 0.2323
Loa Loa (eye worm) dihydrofolate reductase 0.0255 0.264 0.34
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0166 0.1443 0.1074
Schistosoma mansoni methylthioadenosine phosphorylase 0.0166 0.1443 0.1074
Mycobacterium tuberculosis Conserved hypothetical protein 0.0166 0.1443 0.1329
Mycobacterium leprae probable uridine phosphorylase 0.0166 0.1443 0.1329
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0242 0.2467 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0801 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0255 0.264 0.2323
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0089 0.0414 0.0414
Brugia malayi MH2 domain containing protein 0.0141 0.1104 0.1104
Brugia malayi uridine phosphorylase family protein 0.0166 0.1443 0.1443
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0166 0.1443 0.1074
Echinococcus multilocularis purine nucleoside phosphorylase 0.0801 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0166 0.1443 0.1074
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0801 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0166 0.1443 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0242 0.2467 1
Giardia lamblia UPL-1 0.0166 0.1443 0.1074
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0166 0.1443 0.1858
Mycobacterium tuberculosis Hypothetical protein 0.0166 0.1443 0.1329
Echinococcus multilocularis purine nucleoside phosphorylase 0.0635 0.7765 0.7669
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Loa Loa (eye worm) hypothetical protein 0.0635 0.7765 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0801 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Echinococcus granulosus uridine phosphorylase 1 0.0166 0.1443 0.1074
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0166 0.1443 0.1074
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0242 0.2467 1
Brugia malayi MTAP 0.0166 0.1443 0.1443
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0801 1 1
Entamoeba histolytica hypothetical protein 0.0166 0.1443 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0166 0.1443 0.5014
Brugia malayi thymidylate synthase 0.0115 0.0763 0.0763
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0166 0.1443 0.5014
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0801 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0115 0.0763 0.064
Loa Loa (eye worm) thymidylate synthase 0.0115 0.0763 0.0983
Schistosoma mansoni methylthioadenosine phosphorylase 0.0166 0.1443 0.1074
Brugia malayi dihydrofolate reductase family protein 0.0255 0.264 0.264
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0166 0.1443 0.5
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0166 0.1443 0.1074
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0635 0.7765 0.7669
Echinococcus granulosus methylthioadenosine phosphorylase 0.0166 0.1443 0.1074
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1443 0.1074
Echinococcus multilocularis thymidylate synthase 0.0115 0.0763 0.0364
Brugia malayi Dihydrofolate reductase 0.0255 0.264 0.264
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0166 0.1443 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0166 0.1443 0.5014
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0801 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0255 0.264 0.2542
Trypanosoma brucei uridine phosphorylase 0.0166 0.1443 0.5014
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0115 0.0763 0.0364
Schistosoma mansoni methylthioadenosine phosphorylase 0.0166 0.1443 0.1074
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0166 0.1443 0.5014
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0166 0.1443 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0166 0.1443 0.5
Giardia lamblia Deoxynucleoside kinase 0.0438 0.5114 0.4903
Echinococcus granulosus purine nucleoside phosphorylase 0.0801 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0166 0.1443 0.5014
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0166 0.1443 0.1074
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0242 0.2467 1
Treponema pallidum pfs protein (pfs) 0.0166 0.1443 0.5
Mycobacterium ulcerans thymidylate synthase 0.0115 0.0763 0.0364
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0166 0.1443 0.5
Echinococcus granulosus thymidylate synthase 0.0115 0.0763 0.0364
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0255 0.264 0.2542
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0166 0.1443 0.1074
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0166 0.1443 0.5
Treponema pallidum uridine phosphorylase (udp) 0.0166 0.1443 0.5
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0166 0.1443 0.1074
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0242 0.2467 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0801 1 1
Echinococcus granulosus dihydrofolate reductase 0.0255 0.264 0.2323
Schistosoma mansoni dihydrofolate reductase 0.0255 0.264 0.2323
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0166 0.1443 0.5014
Echinococcus multilocularis purine nucleoside phosphorylase 0.0801 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0801 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0115 0.0763 0.064
Chlamydia trachomatis dihydrofolate reductase 0.0255 0.264 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0801 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0635 0.7765 0.7669
Toxoplasma gondii phosphorylase family protein 0.0166 0.1443 0.5014
Echinococcus multilocularis uridine phosphorylase 1 0.0166 0.1443 0.1074
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0166 0.1443 0.1074
Loa Loa (eye worm) MH2 domain-containing protein 0.0141 0.1104 0.1422
Schistosoma mansoni purine nucleoside phosphorylase 0.0801 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0166 0.1443 0.1074

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 0.66 uM l-1 Inhibitory activity of the compound against cell free dihydrofolate redutase (DHFR) from Escherichia coli ChEMBL. 14695838
I50 (binding) = 5.07 uM l-1 Inhibitory activity of the compound against cell free dihydrofolate redutase (DHFR) from Mycobacterium lufu ChEMBL. 14695838
I50 (binding) = 23.8 uM l-1 Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans ChEMBL. 14695838
I50 (binding) = 106 uM l-1 Inhibitory activity of the compound against cell free dihydrofolate reductase (DHFR) from rat ChEMBL. 14695838
IC50 (binding) = 0.66 uM l-1 Inhibitory activity of the compound against cell free dihydrofolate redutase (DHFR) from Escherichia coli ChEMBL. 14695838
IC50 (binding) = 5.07 uM l-1 Inhibitory activity of the compound against cell free dihydrofolate redutase (DHFR) from Mycobacterium lufu ChEMBL. 14695838
IC50 (binding) = 23.8 uM l-1 Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans ChEMBL. 14695838
IC50 (binding) = 106 uM l-1 Inhibitory activity of the compound against cell free dihydrofolate reductase (DHFR) from rat ChEMBL. 14695838

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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