Detailed information for compound 278025

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.471 | Formula: C22H30O5
  • H donors: 0 H acceptors: 1 LogP: 4.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@]12CC[C@@]3(OO1)[C@@](O2)(C)CCCC3(C)C)OC(=O)c1ccccc1
  • InChi: 1S/C22H30O5/c1-16(24-18(23)17-9-6-5-7-10-17)15-21-13-14-22(27-26-21)19(2,3)11-8-12-20(22,4)25-21/h5-7,9-10,16H,8,11-15H2,1-4H3/t16?,20-,21-,22+/m1/s1
  • InChiKey: MQZUEILZXBIANH-JCTAQULSSA-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
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.019 0.3093 0.0469
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0188 0.2753 0.2753
Onchocerca volvulus 0.019 0.3093 1
Echinococcus granulosus survival motor neuron protein 1 0.0236 1 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 0.3093
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.019 0.3093 0.3093
Onchocerca volvulus 0.019 0.3093 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0188 0.2753 0.2753
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.019 0.3093 1
Brugia malayi Trypsin family protein 0.019 0.3093 0.0469
Echinococcus granulosus enteropeptidase 0.019 0.3093 0.3093
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 1
Onchocerca volvulus 0.019 0.3093 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0188 0.2753 0.8902
Schistosoma mansoni hypothetical protein 0.019 0.3093 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0188 0.2753 0.8902
Echinococcus multilocularis glycoprotein Antigen 5 0.019 0.3093 0.3093
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0188 0.2753 0.2753
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0188 0.2753 0.2753
Onchocerca volvulus 0.019 0.3093 1
Echinococcus granulosus transmembrane protease serine 3 0.019 0.3093 0.3093
Brugia malayi Trypsin family protein 0.019 0.3093 0.0469
Loa Loa (eye worm) hypothetical protein 0.019 0.3093 0.0469
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 1
Schistosoma mansoni thyroid hormone receptor 0.0188 0.2753 0.8902
Schistosoma mansoni nuclear hormone receptor 0.0188 0.2753 0.8902
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0188 0.2753 0.8902
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0188 0.2753 0.8902
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 1
Onchocerca volvulus 0.019 0.3093 1
Loa Loa (eye worm) hypothetical protein 0.0236 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0188 0.2753 0.2753
Brugia malayi Trypsin-like protease protein 5 0.019 0.3093 0.0469
Loa Loa (eye worm) hypothetical protein 0.019 0.3093 0.0469
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0188 0.2753 0.2753
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0188 0.2753 0.8902
Schistosoma mansoni coup transcription factor 0.0188 0.2753 0.8902
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 1
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0188 0.2753 0.2753
Echinococcus granulosus FTZ F1 alpha 0.0188 0.2753 0.2753
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.019 0.3093 0.3093
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0188 0.2753 0.2753
Brugia malayi Trypsin family protein 0.019 0.3093 0.0469
Echinococcus multilocularis transmembrane protease serine 3 0.019 0.3093 0.3093
Mycobacterium ulcerans hypothetical protein 0.019 0.3093 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 1
Brugia malayi hypothetical protein 0.019 0.3093 0.0469
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0188 0.2753 0.2753
Brugia malayi Trypsin family protein 0.019 0.3093 0.0469
Loa Loa (eye worm) hypothetical protein 0.019 0.3093 0.0469
Echinococcus multilocularis ecdysone induced protein 78C 0.0188 0.2753 0.2753
Schistosoma mansoni hypothetical protein 0.019 0.3093 1
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Schistosoma mansoni thyroid hormone receptor 0.0188 0.2753 0.8902
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.019 0.3093 0.3093
Echinococcus multilocularis survival motor neuron protein 1 0.0236 1 1
Echinococcus granulosus Mastin 0.019 0.3093 0.3093
Schistosoma mansoni RAR-like nuclear receptor 0.0188 0.2753 0.8902
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 1
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0188 0.2753 0.2753
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0188 0.2753 0.8902
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.019 0.3093 1
Loa Loa (eye worm) hypothetical protein 0.019 0.3093 0.0469
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Onchocerca volvulus 0.019 0.3093 1
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0188 0.2753 0.2753
Echinococcus multilocularis enteropeptidase 0.019 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.019 0.3093 0.0469
Schistosoma mansoni steroid hormone receptor ad4bp 0.0188 0.2753 0.8902
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0188 0.2753 0.2753
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Loa Loa (eye worm) trypsin family protein 0.019 0.3093 0.0469
Echinococcus granulosus glycoprotein Antigen 5 0.019 0.3093 0.3093
Echinococcus granulosus ecdysone induced protein 78C 0.0188 0.2753 0.2753
Loa Loa (eye worm) hypothetical protein 0.019 0.3093 0.0469
Echinococcus multilocularis Mastin 0.019 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.019 0.3093 0.0469
Schistosoma mansoni retinoic acid receptor RXR 0.0188 0.2753 0.8902
Schistosoma mansoni cercarial elastase (S01 family) 0.019 0.3093 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0188 0.2753 0.2753
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0188 0.2753 0.2753
Echinococcus multilocularis FTZ F1 alpha 0.0188 0.2753 0.2753

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 23.9 ng ml-1 In vitro concentration causing 50% inhibition of uptake of [3H]- hypoxanthine by chloroquine susceptible strains of P. falciparum ChEMBL. 3280797
IC50 (functional) = 23.9 ng ml-1 In vitro concentration causing 50% inhibition of uptake of [3H]- hypoxanthine by chloroquine susceptible strains of P. falciparum ChEMBL. 3280797
IC50 (functional) = 99.3 ng ml-1 In vitro concentration causing 50% inhibition of uptake of [3H]- hypoxanthine by chloroquine resistant strains of P. falciparum. ChEMBL. 3280797
IC50 (functional) = 99.3 ng ml-1 In vitro concentration causing 50% inhibition of uptake of [3H]- hypoxanthine by chloroquine resistant strains of P. falciparum. ChEMBL. 3280797

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 3280797

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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