Detailed information for compound 1827183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.407 | Formula: C21H18N6O
  • H donors: 2 H acceptors: 3 LogP: 3.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)cc(cc2)n1c(nc2c1cc(C)c(c2)C)c1ccoc1
  • InChi: 1S/C21H18N6O/c1-11-7-17-18(8-12(11)2)27(20(24-17)13-5-6-28-10-13)14-3-4-15-16(9-14)25-21(23)26-19(15)22/h3-10H,1-2H3,(H4,22,23,25,26)
  • InChiKey: KAWYXCRRDRVXKM-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 References
Staphylococcus aureus 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
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
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis 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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 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
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 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
Echinococcus granulosus 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
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
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 186 aa 26.9 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   159 aa 184 aa 27.7 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 186 aa 26.3 %
Onchocerca volvulus Dihydrofolate reductase   159 aa 154 aa 25.3 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 185 aa 25.4 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   159 aa 158 aa 27.2 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase   159 aa 159 aa 27.7 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   159 aa 155 aa 36.8 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   159 aa 150 aa 33.3 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 150 aa 35.3 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   159 aa 169 aa 29.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.3228 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0415 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3228 1 1
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.3228 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0415 0 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.3228 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0415 0 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0415 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.008 nM Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH ChEMBL. 24428639
Ki (binding) = 723 nM Inhibition of human DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis in presence of NADPH ChEMBL. 24428639

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.