Detailed information for compound 48002

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.339 | Formula: C16H19N3O6
  • H donors: 2 H acceptors: 3 LogP: -1.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NOC(=O)C[C@@H]1C2=C(N3[C@@]1(OC)[C@H]1N[C@H]1C3)C(=O)C(=C(C2=O)OC)C
  • InChi: 1S/C16H19N3O6/c1-6-12(21)11-10(13(22)14(6)23-2)7(4-9(20)25-17)16(24-3)15-8(18-15)5-19(11)16/h7-8,15,18H,4-5,17H2,1-3H3/t7-,8+,15+,16-/m1/s1
  • InChiKey: UHHBOSYYWXOHGE-VVZYVTSVSA-N  

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
Plasmodium vivax hexose transporter 0.0056 0.0121 1
Echinococcus multilocularis geminin 0.0175 0.0556 0.0534
Brugia malayi Importin beta-1 subunit 0.003 0.0024 0.0095
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0346 0.1183 0.1162
Schistosoma mansoni high-affinity choline transporter 0.0702 0.2488 0.247
Echinococcus multilocularis solute carrier family 5 0.2751 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.2751 1 1
Loa Loa (eye worm) acetyltransferase 0.015 0.0463 0.1861
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0121 1
Schistosoma mansoni hypothetical protein 0.0318 0.108 0.1059
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.0076 0.6162
Echinococcus granulosus solute carrier family 28 0.0346 0.1183 0.1162
Echinococcus multilocularis sodium:glucose cotransporter 2 0.2751 1 1
Schistosoma mansoni hypothetical protein 0.0175 0.0556 0.0534
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0056 0.0121 0.0098
Brugia malayi Sodium:solute symporter family protein 0.0702 0.2488 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0056 0.0121 0.0396
Plasmodium falciparum hexose transporter 0.0056 0.0121 1
Loa Loa (eye worm) hypothetical protein 0.0702 0.2488 1
Schistosoma mansoni glucose transport protein 0.0056 0.0121 0.0098
Echinococcus multilocularis snurportin 1 0.0318 0.108 0.1059
Echinococcus granulosus microtubule associated protein 2 0.0713 0.2527 0.2509
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0318 0.108 0.4339
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0076 0.535
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0076 0.0212
Leishmania major importin beta-1 subunit, putative 0.0024 0.0003 0.5
Brugia malayi RNA, U transporter 1 0.0085 0.0225 0.0903
Schistosoma mansoni hypothetical protein 0.0056 0.0121 0.0098
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0346 0.1183 0.1162
Echinococcus granulosus sodium:myo inositol cotransporter 0.2751 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0056 0.0121 0.0098
Echinococcus granulosus high affinity choline transporter 1 0.0702 0.2488 0.247
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0056 0.0121 0.0098
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.015 0.0463 0.0441
Schistosoma mansoni microtubule-associated protein tau 0.0713 0.2527 0.2509
Schistosoma mansoni glucose transport protein 0.0056 0.0121 0.0098
Loa Loa (eye worm) hypothetical protein 0.003 0.0024 0.0095
Schistosoma mansoni inositol transporter 0.2751 1 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0702 0.2488 0.247
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0346 0.1183 0.1162
Loa Loa (eye worm) hypothetical protein 0.0702 0.2488 1
Echinococcus multilocularis microtubule associated protein 2 0.0713 0.2527 0.2509
Brugia malayi Sugar transporter family protein 0.0056 0.0121 0.0487
Echinococcus multilocularis General substrate transporter 0.0051 0.0101 0.0077
Echinococcus granulosus solute carrier family 5 0.2751 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0062 0.3972
Brugia malayi acetyltransferase, GNAT family protein 0.015 0.0463 0.1861
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.0076 0.6162
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0702 0.2488 0.247
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0056 0.0121 0.0098
Echinococcus multilocularis solute carrier family 28 0.0346 0.1183 0.1162
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0056 0.0121 0.0098
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0702 0.2488 1
Onchocerca volvulus 0.0702 0.2488 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0024 0.5
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0226 0.0742 0.072
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0056 0.0121 0.0098
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0062 1
Schistosoma mansoni sodium/solute symporter 0.0702 0.2488 0.247
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0003 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0076 0.0212
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0056 0.0121 0.0098
Echinococcus granulosus sodium:glucose cotransporter 2 0.2751 1 1
Echinococcus granulosus General substrate transporter 0.0051 0.0101 0.0077
Schistosoma mansoni glucose transport protein 0.0056 0.0121 0.0098
Schistosoma mansoni inositol transporter 0.2751 1 1
Loa Loa (eye worm) sugar transporter 0.0056 0.0121 0.0487
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0024 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.015 0.0463 0.0441
Echinococcus multilocularis high affinity choline transporter 1 0.0702 0.2488 0.247
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0076 0.0052
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0056 0.0121 0.0098
Echinococcus granulosus geminin 0.0175 0.0556 0.0534
Schistosoma mansoni hypothetical protein 0.0175 0.0556 0.0534
Echinococcus granulosus snurportin 1 0.0318 0.108 0.1059
Brugia malayi GH02984p 0.0702 0.2488 1
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0062 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0145 0.0448 0.0425

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.1 mg kg-1 Anti cancer activity was determined as effective dose ChEMBL. 8496913
LD50 (ADMET) = 2.1 mg kg-1 Anti cancer activity was determined as lethal dose ChEMBL. 8496913

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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