Detailed information for compound 1541156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.291 | Formula: C13H17N3O6
  • H donors: 1 H acceptors: 3 LogP: -1.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1C[C@H](O[C@H]1n1ccc(nc1=O)N)COC(=O)C
  • InChi: 1S/C13H17N3O6/c1-7(17)20-6-9-5-10(21-8(2)18)12(22-9)16-4-3-11(14)15-13(16)19/h3-4,9-10,12H,5-6H2,1-2H3,(H2,14,15,19)/t9-,10-,12+/m0/s1
  • InChiKey: AFOOFIUKMZGVOO-JBLDHEPKSA-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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0088 0.0737 0.5
Brugia malayi hypothetical protein 0.0088 0.0737 0.0737
Chlamydia trachomatis protoporphyrinogen oxidase 0.0088 0.0737 0.5
Schistosoma mansoni amine oxidase 0.0088 0.0737 0.0809
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0088 0.0737 0.5
Mycobacterium ulcerans oxidoreductase 0.0088 0.0737 0.5
Schistosoma mansoni amine oxidase 0.0088 0.0737 0.0809
Loa Loa (eye worm) hypothetical protein 0.0088 0.0737 0.0737
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0434 0.9111 1
Onchocerca volvulus 0.0471 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.0088 0.0737 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0088 0.0737 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0088 0.0737 0.0809
Echinococcus granulosus lysine specific histone demethylase 1A 0.0088 0.0737 0.0809
Loa Loa (eye worm) hypothetical protein 0.0125 0.1626 0.1626
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0088 0.0737 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0088 0.0737 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0088 0.0737 0.5
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Leishmania major UDP-galactopyranose mutase 0.0088 0.0737 0.5
Plasmodium vivax hypothetical protein, conserved 0.0088 0.0737 0.5
Loa Loa (eye worm) hypothetical protein 0.0434 0.9111 0.9111
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0088 0.0737 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0088 0.0737 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0088 0.0737 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0088 0.0737 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0088 0.0737 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0088 0.0737 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0088 0.0737 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0125 0.1626 0.1626
Echinococcus granulosus lysine specific histone demethylase 1A 0.0434 0.9111 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0737 0.0737
Mycobacterium ulcerans monoamine oxidase 0.0088 0.0737 0.5
Echinococcus multilocularis 0.0088 0.0737 0.0809
Echinococcus multilocularis protoporphyrinogen oxidase 0.0088 0.0737 0.0809
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0434 0.9111 1
Loa Loa (eye worm) hypothetical protein 0.0434 0.9111 0.9111
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0088 0.0737 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0088 0.0737 0.5
Mycobacterium ulcerans dehydrogenase 0.0088 0.0737 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1 uM Inhibit the replication of CCRF-CEM cell line in vitro. ChEMBL. 1995894
ED50 (functional) = 10 uM Effective dose to inhibit the replication of P388 cell line in vitro. ChEMBL. 1995894
ED50 (functional) = 20 uM Effective dose to inhibit the replication of L1210 cell line in vitro. ChEMBL. 1995894
ED50 (functional) = 30 uM Effective dose to inhibit the replication of S180 cell line in vitro. ChEMBL. 1995894

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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