Detailed information for compound 442216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.535 | Formula: C20H32NO8S-
  • H donors: 2 H acceptors: 5 LogP: -0.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]S(=O)(=O)C.OC(=O)CNCC1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C2)C3
  • InChi: 1S/C19H29NO5.CH4O3S/c21-17(22)11-20-10-12-1-3-18(4-2-12)23-19(25-24-18)15-6-13-5-14(8-15)9-16(19)7-13;1-5(2,3)4/h12-16,20H,1-11H2,(H,21,22);1H3,(H,2,3,4)/p-1/t12-,13?,14?,15?,16?,18+,19-;
  • InChiKey: ZXBBADIOMQXNGM-RBBMDJEVSA-M  


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
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0124 1 1
Brugia malayi nuclear hormone receptor 0.0124 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0124 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0066 0.4667 0.1071
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.5143 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Schistosoma mansoni coup transcription factor 0.0124 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0124 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.5143 0.1869
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0124 1 1
Brugia malayi Nuclear hormone receptor E75 0.0058 0.4027 0.4027
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0066 0.4667 0.4667
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0058 0.4027 0.4027
Brugia malayi nuclear receptor NHR-88 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.4667 0.4667
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0066 0.4667 0.1071
Brugia malayi hypothetical protein 0.0058 0.4027 0.4027
Brugia malayi photoreceptor-specific nuclear receptor 0.0124 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Trypanosoma cruzi cytochrome P450, putative 0.0014 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0124 1 1
Brugia malayi nuclear hormone receptor 0.0058 0.4027 0.4027
Echinococcus granulosus ecdysone induced protein 78C 0.0124 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0124 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0124 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0124 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0124 1 1
Brugia malayi ecdysone receptor 0.0058 0.4027 0.4027
Echinococcus multilocularis FTZ F1 alpha 0.0124 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.5143 0.1869
Brugia malayi Nuclear hormone receptor-like 1 0.0066 0.4667 0.4667
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0124 1 1
Schistosoma mansoni nuclear hormone receptor 0.0124 1 1
Trypanosoma brucei cytochrome P450, putative 0.0014 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0124 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0124 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0124 1 1
Brugia malayi tailless protein 0.0058 0.4027 0.4027
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0124 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.5143 1
Brugia malayi hypothetical protein 0.0066 0.4667 0.4667
Echinococcus multilocularis ecdysone induced protein 78C 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0124 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.5143 1
Brugia malayi Nuclear hormone receptor-like 1 0.0124 1 1
Brugia malayi Nuclear hormone receptor E75 0.0058 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Echinococcus multilocularis thyroid hormone receptor alpha 0.0124 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Brugia malayi nuclear hormone receptor family member nhr-6 0.0058 0.4027 0.4027
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0124 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0124 1 1
Brugia malayi conserved hypotetical protein 0.0058 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0124 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Brugia malayi orphan nuclear receptor NR2E1 0.0058 0.4027 0.4027
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0124 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0124 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0124 1 1
Brugia malayi hypothetical protein 0.0066 0.4667 0.4667
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0124 1 1
Schistosoma mansoni thyroid hormone receptor 0.0124 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0124 1 1
Schistosoma mansoni thyroid hormone receptor 0.0124 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.5143 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0066 0.4667 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0124 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0124 1 1
Loa Loa (eye worm) DR-78 0.0058 0.4027 0.4027
Brugia malayi steroid hormone receptor 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0124 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.5143 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0124 1 1
Brugia malayi nuclear receptor RXR 0.0058 0.4027 0.4027
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0124 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0066 0.4667 0.4667
Loa Loa (eye worm) nuclear hormone receptor 0.0058 0.4027 0.4027
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.4667 0.4667
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0124 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 1 1
Brugia malayi nuclear receptor NHR-88 0.0058 0.4027 0.4027
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.5143 0.1869
Loa Loa (eye worm) hypothetical protein 0.0066 0.4667 0.4667
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Brugia malayi nuclear receptor NHR-67 0.0058 0.4027 0.4027
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0124 1 1
Brugia malayi nuclear receptor RXR 0.0066 0.4667 0.4667
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0124 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0124 1 1
Brugia malayi hypothetical protein 0.0058 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0066 0.4667 0.4667
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0124 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0058 0.4027 0.4027
Loa Loa (eye worm) nuclear receptor NHR-67 0.0058 0.4027 0.4027
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.5143 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0058 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Loa Loa (eye worm) hypothetical protein 0.0066 0.4667 0.4667
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0124 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.5143 0.1869
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.4027 0.4027
Onchocerca volvulus 0.0124 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0066 0.4667 0.1071

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 99.8 % Antimalarial activity against Plasmodium berghei infected in MORO mouse assessed as reduction of parasitemia at 10 mg/kg, po ChEMBL. 17189686
IC50 (functional) = 11 ng/ml Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 17189686
IC50 (functional) = 17 ng/ml Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 ChEMBL. 17189686

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.

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