Detailed information for compound 1848406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.464 | Formula: C20H31NO5
  • H donors: 0 H acceptors: 0 LogP: 3.01 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O1CCN(CC1)C1CCC2(CC1)OOC1(OO2)C2CC3CC1CC(C2)C3
  • InChi: 1S/C20H31NO5/c1-3-19(4-2-18(1)21-5-7-22-8-6-21)23-25-20(26-24-19)16-10-14-9-15(12-16)13-17(20)11-14/h14-18H,1-13H2
  • InChiKey: QDWIQULASVHXIE-UHFFFAOYSA-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
Echinococcus granulosus retinoic acid receptor rxr beta a 0.124 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.124 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Brugia malayi Steroid receptor seven-up type 2 0.124 1 1
Brugia malayi Nuclear hormone receptor E75 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.01 0.0699 0.0699
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0585 0.4658 0.4658
Schistosoma mansoni nuclear hormone receptor 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0014 0 0.5
Brugia malayi hypothetical protein 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.0655 0.523 0.523
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0585 0.4658 0.4658
Brugia malayi nuclear receptor NHR-88 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0585 0.4658 0.4658
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.124 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0655 0.523 0.523
Loa Loa (eye worm) hypothetical protein 0.01 0.0699 0.0699
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Brugia malayi Nuclear hormone receptor family member nhr-14 0.124 1 1
Brugia malayi nuclear hormone receptor 0.0585 0.4658 0.4658
Brugia malayi conserved hypotetical protein 0.0585 0.4658 0.4658
Brugia malayi Nuclear hormone receptor family member nhr-25 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.01 0.0699 0.0699
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.124 1 1
Onchocerca volvulus 0.0585 0.4658 0.4658
Schistosoma mansoni nuclear receptor nhr-48 0.0585 0.4658 0.4658
Echinococcus granulosus nuclear receptor nhr 48 0.0585 0.4658 0.4658
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.124 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.124 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.124 1 1
Schistosoma mansoni thyroid hormone receptor 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0655 0.523 0.523
Brugia malayi orphan nuclear receptor NR2E1 0.0585 0.4658 0.4658
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.124 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0585 0.4658 0.4658
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0655 0.523 0.523
Giardia lamblia Protein tyrosine phosphatase 0.0014 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.124 1 1
Brugia malayi nuclear receptor NHR-67 0.0585 0.4658 0.4658
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0655 0.523 0.523
Schistosoma mansoni thyroid hormone receptor 0.124 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.124 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.124 1 1
Brugia malayi Trypsin family protein 0.01 0.0699 0.0699
Echinococcus granulosus FTZ F1 alpha 0.124 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0585 0.4658 0.4658
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0655 0.523 0.523
Schistosoma mansoni retinoid-x-receptor (RXR) 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Brugia malayi Nuclear hormone receptor family member nhr-1 0.124 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.124 1 1
Brugia malayi hypothetical protein 0.0585 0.4658 0.4658
Echinococcus granulosus Nuclear hormone receptor HR96 0.0585 0.4658 0.4658
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.124 1 1
Schistosoma mansoni nuclear receptor 0.0585 0.4658 0.4658
Trypanosoma brucei protein tyrosine phosphatase 1 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.124 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0655 0.523 0.523
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.124 1 1
Brugia malayi ecdysone receptor 0.0585 0.4658 0.4658
Brugia malayi hypothetical protein 0.0655 0.523 0.523
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0585 0.4658 0.4658
Brugia malayi nuclear hormone receptor family member nhr-6 0.0585 0.4658 0.4658
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0014 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Brugia malayi Nuclear hormone receptor family member nhr-3 0.124 1 1
Echinococcus multilocularis FTZ F1 alpha 0.124 1 1
Onchocerca volvulus Bile acid receptor homolog 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Brugia malayi nuclear hormone receptor family member odr-7 0.0585 0.4658 0.4658
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0014 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.124 1 1
Brugia malayi nuclear hormone receptor 0.124 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.124 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.124 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0585 0.4658 0.4658
Schistosoma mansoni nuclear receptor 0.0585 0.4658 0.4658
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.124 1 1
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0014 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0014 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.124 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.124 1 1
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.124 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0585 0.4658 0.4658
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0585 0.4658 0.4658
Onchocerca volvulus 0.124 1 1
Brugia malayi steroid hormone receptor 0.124 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.124 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0655 0.523 0.523
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0585 0.4658 0.4658
Loa Loa (eye worm) DR-78 0.0585 0.4658 0.4658
Schistosoma mansoni coup transcription factor 0.124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0655 0.523 0.523
Echinococcus multilocularis nuclear receptor nhr 48 0.0585 0.4658 0.4658
Brugia malayi Nuclear hormone receptor-like 1 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.01 0.0699 0.0699
Loa Loa (eye worm) hypothetical protein 0.0655 0.523 0.523
Brugia malayi Nuclear hormone receptor family member nhr-25 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Brugia malayi tailless protein 0.0585 0.4658 0.4658
Echinococcus granulosus Nuclear hormone receptor HR96 0.0585 0.4658 0.4658
Brugia malayi nuclear receptor RXR 0.0655 0.523 0.523
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Onchocerca volvulus 0.0087 0.06 0.06
Brugia malayi Nuclear hormone receptor family member nhr-40 0.124 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.124 1 1
Brugia malayi nuclear receptor RXR 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Brugia malayi nuclear receptor NHR-88 0.0585 0.4658 0.4658
Onchocerca volvulus 0.01 0.0699 0.0699
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0585 0.4658 0.4658
Onchocerca volvulus Protein ultraspiracle homolog 0.124 1 1
Trichomonas vaginalis pten, drome, putative 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.124 1 1
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Echinococcus multilocularis thyroid hormone receptor alpha 0.124 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.0585 0.4658 0.4658
Schistosoma mansoni nuclear hormone receptor 0.124 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.124 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0585 0.4658 0.4658
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.124 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.124 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.124 1 1
Leishmania major tyrosine specific protein phosphatase, putative 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Loa Loa (eye worm) steroid hormone receptor 0.124 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0585 0.4658 0.4658
Echinococcus granulosus nuclear receptor 2DBD gamma 0.124 1 1
Schistosoma mansoni zinc finger protein 0.0585 0.4658 0.4658
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0014 0 0.5
Loa Loa (eye worm) nuclear hormone receptor 0.0585 0.4658 0.4658
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.124 1 1
Onchocerca volvulus 0.0585 0.4658 0.4658
Brugia malayi Nuclear hormone receptor-like 1 0.0655 0.523 0.523
Brugia malayi Nuclear hormone receptor-like 1 0.0655 0.523 0.523
Brugia malayi Nuclear hormone receptor E75 0.0585 0.4658 0.4658
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.124 1 1
Schistosoma mansoni nuclear hormone receptor 0.0585 0.4658 0.4658
Brugia malayi hypothetical protein 0.0655 0.523 0.523

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.4 nM Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human erythrocytes assessed as [3H]hypoxanthine incorporation after 48 hrs by betaplate liquid scintillation counting analysis ChEMBL. No reference
IC50 (functional) = 0.4 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human erythrocytes assessed as [3H]hypoxanthine incorporation after 48 hrs by betaplate liquid scintillation counting analysis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum

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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