Detailed information for compound 275913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.381 | Formula: C16H21N7O6
  • H donors: 5 H acceptors: 7 LogP: -1.72 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCC1C(=O)N)[C@@H](NC(=O)N1C(=O)NCC1C(=O)O)Cc1nc[nH]c1
  • InChi: 1S/C16H21N7O6/c17-12(24)10-2-1-3-22(10)13(25)9(4-8-5-18-7-20-8)21-16(29)23-11(14(26)27)6-19-15(23)28/h5,7,9-11H,1-4,6H2,(H2,17,24)(H,18,20)(H,19,28)(H,21,29)(H,26,27)/t9-,10?,11?/m0/s1
  • InChiKey: VXFHUOOOTICIKU-WHXUTIOJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0409 0.535 1
Echinococcus multilocularis thymidylate synthase 0.0104 0.0929 0.0895
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.073 1 1
Echinococcus granulosus CREB binding protein 0.0106 0.0967 0.0932
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0054 0.0202 0.0309
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.0929 0.0895
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0106 0.0967 0.0932
Trypanosoma cruzi Putative Phosphatase/Protein of unknown function DUF89, putative 0.0054 0.0202 0.0309
Echinococcus multilocularis CREB binding protein 0.0074 0.0499 0.0463
Brugia malayi Dihydrofolate reductase 0.073 1 1
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0096 0.0812 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.073 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0141 0.134
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0409 0.535 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0409 0.535 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0078 0.0524
Trypanosoma brucei phosphomannose isomerase 0.0096 0.0812 0.1457
Mycobacterium ulcerans thymidylate synthase 0.0104 0.0929 0.0128
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.158 0.1548
Brugia malayi TAZ zinc finger family protein 0.0106 0.0967 0.0932
Echinococcus granulosus thymidylate synthase 0.0104 0.0929 0.0895
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0409 0.535 1
Brugia malayi thymidylate synthase 0.0104 0.0929 0.0895
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0096 0.0812 0.0777
Schistosoma mansoni dihydrofolate reductase 0.073 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.158 0.1548
Trypanosoma cruzi phosphomannose isomerase, putative 0.0096 0.0812 0.1457
Schistosoma mansoni mannose-6-phosphate isomerase 0.0096 0.0812 0.0777
Loa Loa (eye worm) thymidylate synthase 0.0104 0.0929 0.0895
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0078 0.0076
Echinococcus granulosus CREB binding protein 0.0067 0.0396 0.036
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0049 0.0141 0.0195
Loa Loa (eye worm) acetyltransferase 0.0149 0.158 0.1548
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0409 0.535 1
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0096 0.0812 0.1517
Schistosoma mansoni CREB-binding protein 2 0.0106 0.0967 0.0932
Chlamydia trachomatis dihydrofolate reductase 0.073 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.073 1 1
Entamoeba histolytica phosphomannomutase, putative 0.0042 0.0038 0.0464
Entamoeba histolytica mannose-6-phosphate isomerase, putative 0.0044 0.0061 0.0747
Trypanosoma brucei Putative Phosphatase/Protein of unknown function DUF89, putative 0.0054 0.0202 0.0309
Plasmodium falciparum phosphomannomutase, putative 0.0042 0.0038 0.007
Brugia malayi hypothetical protein 0.0049 0.0141 0.0104
Entamoeba histolytica phosphomannose isomerase, putative 0.0096 0.0812 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.0929 0.0799
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0078 0.0076
Leishmania major phosphomannose isomerase 0.0096 0.0812 0.1457
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0078 0.0076
Giardia lamblia Histone acetyltransferase GCN5 0.004 0 0.5
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0096 0.0812 0.0777
Toxoplasma gondii phosphomannose isomerase type I protein 0.0096 0.0812 0.1457
Echinococcus multilocularis dihydrofolate reductase 0.073 1 1
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0096 0.0812 0.0777
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0409 0.535 1
Loa Loa (eye worm) CBP-B 0.0075 0.0512 0.0476
Onchocerca volvulus 0.0104 0.0929 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.073 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0125 0.0088
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0078 0.0041
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.1495 0.1462
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0096 0.0812 0.0777
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0104 0.0929 0.0765
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0078 0.0524
Echinococcus granulosus mannose 6 phosphate isomerase 0.0096 0.0812 0.0777
Trypanosoma cruzi phosphomannose isomerase, putative 0.0096 0.0812 0.1457
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0096 0.0812 0.1457
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho 0.0052 0.0177 0.0037
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0096 0.0812 0.0777
Leishmania major hypothetical protein, conserved 0.0054 0.0202 0.0309
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.158 0.1548
Echinococcus granulosus dihydrofolate reductase 0.073 1 1

Activities

Activity type Activity value Assay description Source Reference
CNS activity (functional) = 0.35 CNS activity was measured by the ability to restore the anticonvulsant effect of methazolamide in reserpine treated rats ChEMBL. 6788956
Hormonal activity (functional) = 0.1 Compound was evaluated in vivo for its ability to stimulate release of [125I]-labeled T3 and T4 after administration of varying doses ChEMBL. 6788956

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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