Detailed information for compound 1767219

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 320.273 | Formula: C14H11F3N6
  • H donors: 2 H acceptors: 3 LogP: 2.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)ncc(c2)N(c1cc(F)c(c(c1)F)F)C
  • InChi: 1S/C14H11F3N6/c1-23(6-3-9(15)11(17)10(16)4-6)7-2-8-12(18)21-14(19)22-13(8)20-5-7/h2-5H,1H3,(H4,18,19,20,21,22)
  • InChiKey: RYXUPKGYPPPMSC-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
Pneumocystis carinii Dihydrofolate reductase Starlite/ChEMBL References
Homo sapiens dihydrofolate reductase Starlite/ChEMBL References
Rattus norvegicus 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
Loa Loa (eye worm) 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
Chlamydia trachomatis 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
Schistosoma mansoni 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
Brugia malayi Dihydrofolate reductase 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
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 186 aa 37.1 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   187 aa 182 aa 34.1 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   187 aa 191 aa 31.9 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 33.7 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 193 aa 32.1 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 182 aa 33.5 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 193 aa 29.5 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 34.3 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   187 aa 212 aa 27.8 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   187 aa 187 aa 35.8 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 202 aa 29.2 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 211 aa 28.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0623 0.2647 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.1193 0.6575 0.6138
Loa Loa (eye worm) hypothetical protein 0.0403 0.1132 0.0002
Echinococcus multilocularis amiloride sensitive amine oxidase 0.0431 0.1329 0.0222
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1691 1 1
Schistosoma mansoni copper/topaquinone oxidase 0.0431 0.1329 0.0362
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0623 0.2647 0.5
Echinococcus granulosus amiloride sensitive amine oxidase 0.0431 0.1329 0.0222
Loa Loa (eye worm) dihydrofolate reductase 0.0623 0.2647 1
Leishmania major C-8 sterol isomerase-like protein 0.0402 0.1132 1
Echinococcus granulosus biogenic amine 5HT receptor 0.1193 0.6575 0.6138
Echinococcus multilocularis dihydrofolate reductase 0.0623 0.2647 0.1709
Echinococcus granulosus dihydrofolate reductase 0.0623 0.2647 0.1709
Schistosoma mansoni biogenic amine (5HT) receptor 0.1193 0.6575 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0623 0.2647 0.5
Loa Loa (eye worm) hypothetical protein 0.0403 0.1132 0.0002
Brugia malayi Dihydrofolate reductase 0.0623 0.2647 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0238 0 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0623 0.2647 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0238 0 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0402 0.1132 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0238 0 0.5
Brugia malayi dihydrofolate reductase family protein 0.0623 0.2647 1
Schistosoma mansoni dihydrofolate reductase 0.0623 0.2647 0.2784
Schistosoma mansoni hypothetical protein 0.0431 0.1329 0.0362
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0402 0.1132 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.15 uM Inhibition of human recombinant DHFR ChEMBL. 23627352
IC50 (binding) = 0.23 uM Inhibition of Pneumocystis carinii DHFR ChEMBL. 23627352
IC50 (binding) = 0.43 uM Inhibition of rat liver DHFR ChEMBL. 23627352

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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