Detailed information for compound 948622

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.836 | Formula: C15H24ClN5O3
  • H donors: 2 H acceptors: 0 LogP: 1.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OCCCON1C(=NC(=NC1(C)C)N)N.Cl
  • InChi: 1S/C15H23N5O3.ClH/c1-15(2)19-13(16)18-14(17)20(15)23-10-4-9-22-12-7-5-11(21-3)6-8-12;/h5-8H,4,9-10H2,1-3H3,(H4,16,17,18,19);1H
  • InChiKey: BEXGPHHRPSIQHA-UHFFFAOYSA-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 3-oxoacyl-ACP synthase 0.094312 0.414048 0.414048
Echinococcus granulosus lysine specific histone demethylase 1A 0.0145871 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0145871 0 0.5
Leishmania major dihydroorotate dehydrogenase 0.0165143 0.0100088 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0165143 0.0100088 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.207137 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0145871 0 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0165143 0.0100088 0.0100088
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0145871 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0145871 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.094312 0.414048 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0165143 0.0100088 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0165143 0.0100088 1
Loa Loa (eye worm) hypothetical protein 0.0145871 0 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.0165143 0.0100088 0.0241731
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.094312 0.414048 0.414048
Loa Loa (eye worm) hypothetical protein 0.0145871 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0165143 0.0100088 1
Loa Loa (eye worm) hypothetical protein 0.0145871 0 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0165143 0.0100088 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.094312 0.414048 0.414048
Echinococcus multilocularis 0.0145871 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0165143 0.0100088 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0165143 0.0100088 1
Onchocerca volvulus 0.0145871 0 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0165143 0.0100088 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.207137 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.094312 0.414048 0.447987
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.094312 0.414048 1
Loa Loa (eye worm) hypothetical protein 0.0145871 0 0.5
Chlamydia trachomatis oxoacyl-ACP synthase III 0.094312 0.414048 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0165143 0.0100088 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.19255 0.924242 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0165143 0.0100088 0.0241731
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0165143 0.0100088 0.0108292
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.094312 0.414048 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0145871 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0342 ng ml-1 Compound was tested in vitro for antimalarial activity against W-2 strain (Plasmodium falciparum) ChEMBL. 11689078
IC90 (functional) = 0.32 ng ml-1 In vitro for antimalarial activity against K-1 strain (Plasmodium falciparum) ChEMBL. 11689078

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 11689078

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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