Detailed information for compound 1183010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.485 | Formula: C21H28N6O4
  • H donors: 5 H acceptors: 6 LogP: 1.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNc1nc(NCCc2ccccc2)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
  • InChi: 1S/C21H28N6O4/c1-2-9-23-21-25-18(22-10-8-13-6-4-3-5-7-13)15-19(26-21)27(12-24-15)20-17(30)16(29)14(11-28)31-20/h3-7,12,14,16-17,20,28-30H,2,8-11H2,1H3,(H2,22,23,25,26)/t14-,16-,17-,20-/m1/s1
  • InChiKey: ZVBJDUHMDPOHNF-WVSUBDOOSA-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 monoamine oxidase 0.00157126 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.00157126 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.00157126 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.00978849 0.89855 1
Loa Loa (eye worm) hypothetical protein 0.00978849 0.89855 0.89855
Onchocerca volvulus 0.0107163 1 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.00157126 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.00157126 0 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.00157126 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.00157126 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00249902 0.10145 0.10145
Chlamydia trachomatis protoporphyrinogen oxidase 0.00157126 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.00157126 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.00157126 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.00157126 0 0.5
Leishmania major UDP-galactopyranose mutase 0.00157126 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.00157126 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.00978849 0.89855 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.00978849 0.89855 1
Mycobacterium ulcerans dehydrogenase 0.00157126 0 0.5
Mycobacterium ulcerans oxidoreductase 0.00157126 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0107163 1 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.00157126 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.00157126 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.00157126 0 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.00157126 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.00157126 0 0.5
Brugia malayi SWIRM domain containing protein 0.0107163 1 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.00157126 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00978849 0.89855 0.89855
Brugia malayi amine oxidase, flavin-containing family protein 0.00249902 0.10145 0.10145
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.00157126 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 infected mice (Mus musculus) macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) = 14.2 uM Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) < 30 uM Antileishmanial activity against Leishmania donovani MHOMET-67/L82 amastigotes infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) < 30 uM Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes infected in mouse macrophage by reporter dye assay ChEMBL. 17698622

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 17698622
Trypanosoma brucei gambiense 17698622

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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