Detailed information for compound 1961037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.412 | Formula: C20H20N6O2
  • H donors: 4 H acceptors: 5 LogP: 0.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(cc1CO)c1cc2nc(N)nc(c2cc1Cn1ccnc1)N
  • InChi: 1S/C20H20N6O2/c21-19-17-6-14(8-26-4-3-23-11-26)16(7-18(17)24-20(22)25-19)12-1-2-13(9-27)15(5-12)10-28/h1-7,11,27-28H,8-10H2,(H4,21,22,24,25)
  • InChiKey: KHXQSOCPVWGFGA-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
Homo sapiens dihydrofolate reductase Starlite/ChEMBL No references
Staphylococcus aureus Dihydrofolate reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Candida albicans hypothetical protein 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
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
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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans 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
Echinococcus multilocularis dihydrofolate reductase 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
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   159 aa 155 aa 36.8 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   159 aa 169 aa 29.6 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 186 aa 26.3 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 185 aa 25.4 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase   159 aa 159 aa 27.7 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 150 aa 35.3 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   159 aa 150 aa 33.3 %
Onchocerca volvulus Dihydrofolate reductase   159 aa 154 aa 25.3 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 186 aa 26.9 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   159 aa 158 aa 27.2 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   159 aa 184 aa 27.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0853 0.0631 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.7353 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1011 0.086 0.5
Echinococcus multilocularis thymidylate synthase 0.0853 0.0631 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1011 0.086 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1011 0.086 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0415 0 0.5
Loa Loa (eye worm) thymidylate synthase 0.0853 0.0631 1
Mycobacterium ulcerans thymidylate synthase 0.0853 0.0631 0.0631
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1011 0.086 0.5
Onchocerca volvulus 0.0853 0.0631 0.5
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.7353 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1011 0.086 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0853 0.0631 0.0631
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1011 0.086 0.5
Brugia malayi thymidylate synthase 0.0853 0.0631 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0853 0.0631 0.0631
Echinococcus granulosus thymidylate synthase 0.0853 0.0631 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.51 nM BindingDB_Patents: Inhibition Assay. Antibacterial activity as measured by the minimal inhibitory concentrations (MIC) and minimal bactericidal concentrations of compounds are well known (see., e.g., National Committee for Clinical Laboratory Standards 2000 Performance standards for antimicrobial disk susceptibility tests: approved standard, 7th ed. M2-A7, vol. 20, no. 1, Committee for Clinical Laboratory Standards, Wayne, Pa.). ChEMBL. No reference
Ki (binding) = 53.6 nM Inhibition Assay BINDINGDB. No reference

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

No literature references available for this target.

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