Detailed information for compound 1802078

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.376 | Formula: C18H20N4O4
  • H donors: 3 H acceptors: 4 LogP: 1.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)C#CCCC(=O)O)Cc1cnc(nc1N)N
  • InChi: 1S/C18H20N4O4/c1-25-14-9-11(8-13-10-21-18(20)22-17(13)19)7-12(16(14)26-2)5-3-4-6-15(23)24/h7,9-10H,4,6,8H2,1-2H3,(H,23,24)(H4,19,20,21,22)
  • InChiKey: NTEDBEJGQHMAKR-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 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
Loa Loa (eye worm) 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
Chlamydia trachomatis 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
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
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative 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 multilocularis 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
Brugia malayi dihydrofolate reductase family protein 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 mansoni 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 donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 217 aa 33.2 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 167 aa 29.9 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 217 aa 33.2 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 174 aa 32.8 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   206 aa 179 aa 28.5 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 213 aa 31.5 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 188 aa 34.6 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   206 aa 179 aa 27.4 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   206 aa 213 aa 29.6 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 193 aa 29.5 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   206 aa 188 aa 34.6 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 217 aa 31.8 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   206 aa 226 aa 29.2 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 218 aa 32.6 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 174 aa 32.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0079 0.2019 0.6769
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0105 0.2983 0.5
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0069 0.1644 0.1644
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0105 0.2983 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0079 0.2019 0.5
Toxoplasma gondii glycosyltransferase 0.0105 0.2983 1
Trichomonas vaginalis amylase, putative 0.0105 0.2983 0.3758
Chlamydia trachomatis dihydrofolate reductase 0.0208 0.6855 1
Trichomonas vaginalis alpha-amylase, putative 0.0236 0.7937 1
Onchocerca volvulus 0.0071 0.1713 1
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0105 0.2983 0.3758
Entamoeba histolytica alpha-amylase family protein 0.0236 0.7937 1
Trichomonas vaginalis amylase, putative 0.0236 0.7937 1
Trichomonas vaginalis alpha-amylase, putative 0.0236 0.7937 1
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0105 0.2983 0.3758
Brugia malayi C1-like domain containing protein 0.0069 0.1644 0.1644
Echinococcus multilocularis dihydrofolate reductase 0.0208 0.6855 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.2983 0.2985
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0105 0.2983 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0079 0.2019 0.5
Brugia malayi Dihydrofolate reductase 0.0208 0.6855 0.6855
Loa Loa (eye worm) hypothetical protein 0.0062 0.1347 0.1348
Onchocerca volvulus 0.0069 0.1635 0.7864
Schistosoma mansoni protein kinase C mu 0.0069 0.1644 0.2398
Loa Loa (eye worm) hypothetical protein 0.0069 0.1635 0.1636
Loa Loa (eye worm) hypothetical protein 0.0071 0.1713 0.1715
Trichomonas vaginalis alpha-amylase, putative 0.0236 0.7937 1
Loa Loa (eye worm) hypothetical protein 0.0291 0.9991 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0208 0.6855 1
Trichomonas vaginalis starch branching enzyme II, putative 0.0105 0.2983 0.3758
Mycobacterium ulcerans glycogen branching protein 0.0105 0.2983 0.4351
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0105 0.2983 0.4351
Entamoeba histolytica alpha-amylase family protein 0.0236 0.7937 1
Schistosoma mansoni starch branching enzyme II 0.0105 0.2983 0.4351
Loa Loa (eye worm) hypothetical protein 0.0062 0.1347 0.1348
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0062 0.1356 0.1357
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0208 0.6855 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0079 0.2019 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0079 0.2019 0.5
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0105 0.2983 0.4351
Trichomonas vaginalis alpha-amylase, putative 0.021 0.6962 0.8772
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0208 0.6855 1
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0105 0.2983 0.4351
Schistosoma mansoni dihydrofolate reductase 0.0208 0.6855 1
Brugia malayi dihydrofolate reductase family protein 0.0208 0.6855 0.6855
Echinococcus granulosus dihydrofolate reductase 0.0208 0.6855 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0069 0.1644 0.1645
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0079 0.2019 0.5
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0105 0.2983 0.2983
Trichomonas vaginalis amylase, putative 0.0236 0.7937 1
Loa Loa (eye worm) dihydrofolate reductase 0.0208 0.6855 0.6861
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0105 0.2983 0.4351
Trichomonas vaginalis alpha-amylase, putative 0.0236 0.7937 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibition of Pneumocystis carinii DHFR ChEMBL. 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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