Detailed information for compound 1718280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.52 | Formula: C23H28N8O4
  • H donors: 3 H acceptors: 7 LogP: -0.1 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC)Cc1cnc2c(n1)c(N)nc(n2)N
  • InChi: 1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
  • InChiKey: JFXCDKAYLSVCHK-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
Leishmania major pteridine reductase 1 Starlite/ChEMBL References
Homo sapiens 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
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Trypanosoma brucei pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania braziliensis pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania mexicana pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania donovani pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative 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
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
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania infantum pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Loa Loa (eye worm) 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
Leishmania major pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Trypanosoma congolense pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Candida albicans 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
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase pteridine reductase 1 288 aa 281 aa 25.3 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi aminopeptidase, putative 0.0121 0.1279 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0121 0.1279 0.2601
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0079 0.0036 0.5
Brugia malayi dihydrofolate reductase family protein 0.0208 0.3904 0.301
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0121 0.1279 0.2601
Schistosoma mansoni dihydrofolate reductase 0.0208 0.3904 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0121 0.1279 0.1279
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0208 0.3904 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0121 0.1279 0.3276
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0208 0.3904 0.5
Leishmania major pteridine reductase 1 0.0238 0.4816 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0121 0.1279 0.2653
Trypanosoma cruzi Aminopeptidase M1, putative 0.0121 0.1279 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0121 0.1279 1
Loa Loa (eye worm) dihydrofolate reductase 0.0208 0.3904 0.4477
Echinococcus multilocularis aminopeptidase N 0.041 1 1
Trypanosoma brucei pteridine reductase 1 0.0235 0.4722 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.6362 0.7295
Loa Loa (eye worm) hypothetical protein 0.0367 0.8721 1
Brugia malayi Dihydrofolate reductase 0.0208 0.3904 0.301
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0079 0.0036 0.5
Loa Loa (eye worm) aminopeptidase N 0.0121 0.1279 0.1467
Chlamydia trachomatis dihydrofolate reductase 0.0208 0.3904 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0208 0.3904 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0208 0.3904 0.3904
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0121 0.1279 0.1279
Echinococcus granulosus dihydrofolate reductase 0.0208 0.3904 0.301
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0121 0.1279 0.1279
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0121 0.1279 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0331 0.7641 0.8762
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0121 0.1279 0.5
Entamoeba histolytica aminopeptidase, putative 0.0121 0.1279 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0121 0.1279 0.1279
Onchocerca volvulus 0.041 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0079 0.0036 0.028
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0079 0.0036 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0121 0.1279 0.1279
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0121 0.1279 0.2653
Trypanosoma brucei Aminopeptidase M1, putative 0.0121 0.1279 0.2653
Echinococcus granulosus aminopeptidase N 0.041 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0121 0.1279 0.1279
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0121 0.1279 0.3276

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 27.4 % Inhibition of pteridine reductase in Leishmania major promastigotes assessed as increase in pyrimethamine-induced growth inhibition by measuring parasite growth at 50 ug/mL ChEMBL. 22946585
Activity (functional) = 100.1 % Antiparasitic activity against Leishmania mexicana promastigotes assessed as parasite growth at 50 ug/mL ChEMBL. 22946585
Activity (functional) = 122.2 % Antiparasitic activity against Leishmania major promastigotes assessed as parasite growth at 50 ug/mL ChEMBL. 22946585
Ki (binding) = 30 nM Inhibition of Leishmania major PTR1 by spectrophotometric assay ChEMBL. 22946585
Ki (binding) = 4330 nM Inhibition of human DHFR by spectrophotometric analysis ChEMBL. 22946585
Ki (binding) = 64000 nM Inhibition of human TS by spectrophotometric analysis ChEMBL. 22946585

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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