Detailed information for compound 1185065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.44 | Formula: C14H23N7O8S
  • H donors: 6 H acceptors: 10 LogP: -6.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OS(=O)(=O)O.CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCC(=O)N
  • InChi: 1S/C14H21N7O4.H2O4S/c1-20(3-2-8(15)22)4-7-10(23)11(24)14(25-7)21-6-19-9-12(16)17-5-18-13(9)21;1-5(2,3)4/h5-7,10-11,14,23-24H,2-4H2,1H3,(H2,15,22)(H2,16,17,18);(H2,1,2,3,4)/t7-,10-,11-,14-;/m1./s1
  • InChiKey: DYJDJMXFIWROBW-HOLUKZPASA-N  


Substructure search Similarity search

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 adenosylmethionine decarboxylase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme Get druggable targets OG5_128279 All targets in OG5_128279
Candida albicans S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Brugia malayi S-adenosylmethionine decarboxylase proenzyme Get druggable targets OG5_128279 All targets in OG5_128279
Trypanosoma brucei S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Trypanosoma congolense S-adenosylmethionine decarboxylase proenzyme, putative Get druggable targets OG5_128279 All targets in OG5_128279
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative Get druggable targets OG5_128279 All targets in OG5_128279
Leishmania donovani S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Trypanosoma brucei gambiense S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme Get druggable targets OG5_128279 All targets in OG5_128279
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative Get druggable targets OG5_128279 All targets in OG5_128279
Leishmania braziliensis S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Leishmania major S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Trypanosoma brucei S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Candida albicans S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative Get druggable targets OG5_128279 All targets in OG5_128279
Leishmania mexicana S-adenosylmethionine decarboxylase proenzyme Get druggable targets OG5_128279 All targets in OG5_128279
Leishmania infantum S-adenosylmethionine decarboxylase Get druggable targets OG5_128279 All targets in OG5_128279
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme Get druggable targets OG5_128279 All targets in OG5_128279
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
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1633 0.1633
Schistosoma mansoni hypothetical protein 0.0034 0.1633 0.6298
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2593 0.2593
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2593 1
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0063 0.4149 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2593 1
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0063 0.4149 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.304 0.304
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2593 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.304 0.304
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2593 0.2593
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2593 0.2593
Loa Loa (eye worm) hypothetical protein 0.0034 0.1633 0.1633
Loa Loa (eye worm) hypothetical protein 0.005 0.304 0.304
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2593 0.2593
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2593 0.2593
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2593 0.2593
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.304 0.304

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 uM Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine ChEMBL. 19209891

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.