Detailed information for compound 413134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.426 | Formula: C18H28N2O4
  • H donors: 0 H acceptors: 1 LogP: 2.03 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC2(CC1)OO[C@@]1(O2)C2CC3CC1CC(C2)C3)N(C)C
  • InChi: 1S/C18H28N2O4/c1-19(2)16(21)20-5-3-17(4-6-20)22-18(24-23-17)14-8-12-7-13(10-14)11-15(18)9-12/h12-15H,3-11H2,1-2H3/t12?,13?,14?,15?,18-
  • InChiKey: DCUWAGSATPUZQF-ASOCWJKESA-N  


Substructure search Similarity search

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
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.00232886 0.0122302 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.00232886 0.0122302 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.00232886 0.0122302 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0522538 1 1
Plasmodium vivax glutathione reductase, putative 0.00672051 0.0991196 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.00672051 0.0991196 1
Toxoplasma gondii thioredoxin reductase 0.00672051 0.0991196 1
Trichomonas vaginalis glutathione reductase, putative 0.00232886 0.0122302 0.5
Plasmodium falciparum thioredoxin reductase 0.00672051 0.0991196 1
Brugia malayi glutathione reductase 0.00672051 0.0991196 0.0991196
Trichomonas vaginalis mercuric reductase, putative 0.00232886 0.0122302 0.5
Leishmania major trypanothione reductase 0.00672051 0.0991196 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.00672051 0.0991196 0.0879652
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.00232886 0.0122302 0.5
Treponema pallidum NADH oxidase 0.00232886 0.0122302 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.0522538 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0522538 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0522538 1 1
Plasmodium falciparum glutathione reductase 0.00672051 0.0991196 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.00232886 0.0122302 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.00232886 0.0122302 0.0122302
Mycobacterium ulcerans flavoprotein disulfide reductase 0.00232886 0.0122302 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.00232886 0.0122302 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0522538 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.00232886 0.0122302 0.5
Trypanosoma brucei trypanothione reductase 0.00672051 0.0991196 1
Brugia malayi Thioredoxin reductase 0.00672051 0.0991196 0.0991196
Plasmodium vivax thioredoxin reductase, putative 0.00672051 0.0991196 1
Trypanosoma cruzi trypanothione reductase, putative 0.00672051 0.0991196 1
Echinococcus granulosus thioredoxin glutathione reductase 0.00672051 0.0991196 0.0879652
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0522538 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 72 % Antimalarial activity in MORO mouse infected with Plasmodium berghei at 10 mg/kg, sc ChEMBL. 16931006
Activity (functional) = 72 % Antimalarial activity in MORO mouse infected with Plasmodium berghei at 10 mg/kg, sc ChEMBL. 16931006
Activity (functional) = 94 % Antimalarial activity in MORO mouse infected with Plasmodium berghei at 10 mg/kg, po ChEMBL. 16931006
Activity (functional) = 94 % Antimalarial activity in MORO mouse infected with Plasmodium berghei at 10 mg/kg, po ChEMBL. 16931006
Activity (functional) = 7 day Survival of MORO mouse infected with Plasmodium berghei at 10 mg/kg, po after 30 day post-infection ChEMBL. 16931006
Activity (functional) = 7 day Survival of MORO mouse infected with Plasmodium berghei at 10 mg/kg, sc after 30 day post-infection ChEMBL. 16931006
Activity (functional) = 7 day Survival of MORO mouse infected with Plasmodium berghei at 10 mg/kg, po after 30 day post-infection ChEMBL. 16931006
Activity (functional) = 7 day Survival of MORO mouse infected with Plasmodium berghei at 10 mg/kg, sc after 30 day post-infection ChEMBL. 16931006
IC50 (functional) = 0.7 ng/ml Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 16931006
IC50 (functional) = 0.7 ng/ml Antimalarial activity against Plasmodium falciparum K1 ChEMBL. 16931006
IC50 (functional) = 1.1 ng/ml Antimalarial activity against Plasmodium falciparum NF54 ChEMBL. 16931006
IC50 (functional) = 1.1 ng/ml Antimalarial activity against Plasmodium falciparum NF54 ChEMBL. 16931006

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 16931006

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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