Detailed information for compound 268423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.448 | Formula: C20H29NO5
  • H donors: 0 H acceptors: 1 LogP: 2.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1O[C@@]2(C)CC[C@@H]3[C@@]1(OO2)[C@@H](CCC3)CCOCc1ccncc1
  • InChi: 1S/C20H29NO5/c1-19-10-6-16-4-3-5-17(20(16,26-25-19)18(22-2)24-19)9-13-23-14-15-7-11-21-12-8-15/h7-8,11-12,16-18H,3-6,9-10,13-14H2,1-2H3/t16-,17+,18+,19-,20-/m1/s1
  • InChiKey: SWRZOVHINXOKBW-LCWAXJCOSA-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 glutamate receptor NMDA 0.0163 0.3426 0.4652
Echinococcus granulosus glutamate NMDA receptor subunit 0.0075 0.1094 0.1485
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0096 0.166 0.2255
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0324 0.7674 1
Loa Loa (eye worm) hypothetical protein 0.0412 1 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.3546 0.3546
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0042 0.0232 0.0316
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0158 0.3302 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0096 0.166 0.2255
Schistosoma mansoni glutamate receptor kainate 0.0075 0.1094 0.1835
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0096 0.166 0.2255
Echinococcus granulosus nmda type glutamate receptor 0.0312 0.7364 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0096 0.166 0.2255
Brugia malayi Fibroblast growth factor family protein 0.0412 1 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0107 0.196 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0184 0.3992 0.5421
Echinococcus granulosus glutamate receptor 2 0.0054 0.0555 0.0754
Onchocerca volvulus 0.0168 0.3546 0.5857
Schistosoma mansoni hypothetical protein 0.004 0.0179 0.0301
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Echinococcus multilocularis glutamate receptor NMDA 0.0163 0.3426 0.4652
Schistosoma mansoni glutamate receptor NMDA 0.0075 0.1094 0.1835
Onchocerca volvulus 0.0263 0.6054 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0179 0.0243
Echinococcus multilocularis nmda type glutamate receptor 0.0184 0.3992 0.5421
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Schistosoma mansoni ATP-binding cassette transporter 0.0075 0.1094 0.1835
Echinococcus granulosus glutamate receptor 2 0.0096 0.166 0.2255
Echinococcus multilocularis NMDA receptor 0.0042 0.0232 0.0316
Echinococcus multilocularis dnaJ subfamily C 6 0.0068 0.0918 0.1247
Brugia malayi DnaJ domain containing protein 0.0068 0.0918 0.0918
Loa Loa (eye worm) DnaJ domain-containing protein 0.0068 0.0918 0.0918
Echinococcus multilocularis glutamate receptor 2 0.0075 0.1094 0.1485
Trichomonas vaginalis set domain proteins, putative 0.0263 0.6054 0.7602
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Brugia malayi N-terminal motif family protein 0.02 0.4406 0.4406
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.02 0.4406 0.7278
Giardia lamblia Hypothetical protein 0.0412 1 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0042 0.0232 0.0316
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0096 0.166 0.2255
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0096 0.166 0.2255
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Loa Loa (eye worm) glutamate receptor 1 0.0075 0.1094 0.1094
Echinococcus multilocularis nmda type glutamate receptor 0.0312 0.7364 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0096 0.166 0.2255
Plasmodium vivax SET domain protein, putative 0.0033 0 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0158 0.3302 1
Schistosoma mansoni hypothetical protein 0.0042 0.0232 0.039
Brugia malayi Pre-SET motif family protein 0.0231 0.5213 0.5213
Schistosoma mansoni glutamate receptor NMDA 0.0259 0.5959 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0 0.5
Schistosoma mansoni glutamate receptor kainate 0.0075 0.1094 0.1835
Loa Loa (eye worm) hypothetical protein 0.02 0.4406 0.4406
Schistosoma mansoni glutamate receptor AMPA 0.0075 0.1094 0.1835
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0324 0.7674 1
Echinococcus multilocularis glutamate receptor 2 0.0054 0.0555 0.0754
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0042 0.0232 0.0316
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0096 0.166 0.2255
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0231 0.5213 0.5213
Brugia malayi hypothetical protein 0.004 0.0179 0.0179
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0042 0.0232 0.0316
Chlamydia trachomatis glutamine binding protein 0.0107 0.196 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0075 0.1094 0.1485
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Brugia malayi Glutamate receptor 1 precursor 0.0075 0.1094 0.1094
Schistosoma mansoni glutamate receptor AMPA 0.0075 0.1094 0.1835
Loa Loa (eye worm) hypothetical protein 0.0412 1 1
Schistosoma mansoni glutamate receptor kainate 0.0075 0.1094 0.1835
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0179 0.0243
Echinococcus granulosus dnaJ subfamily C 6 0.0068 0.0918 0.1247
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0042 0.0232 0.0316
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.7674 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0042 0.0232 0.0316
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0179 0.0301
Brugia malayi Glutamate receptor 2 precursor 0.0075 0.1094 0.1094
Echinococcus multilocularis glutamate receptor 2 0.0096 0.166 0.2255
Echinococcus granulosus glutamate receptor subunit protein glur 0.0042 0.0232 0.0316
Treponema pallidum fructose-bisphosphate aldolase 0.0324 0.7674 1
Brugia malayi hypothetical protein 0.0168 0.3546 0.3546
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0149 0.3066 0.4163
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0158 0.3302 1
Loa Loa (eye worm) glutamate receptor 2 0.0075 0.1094 0.1094
Schistosoma mansoni hypothetical protein 0.0068 0.0918 0.1541

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.5 ng ml-1 In vitro antimalarial activity of the compound against W-2 clone of P. falciparum. ChEMBL. 7861408
IC50 (functional) = 7.5 ng ml-1 In vitro antimalarial activity of the compound against W-2 clone of P. falciparum. ChEMBL. 7861408
IC50 (functional) = 10 ng ml-1 In vitro antimalarial activity of the compound against D-6 clone of P. falciparum. ChEMBL. 7861408
IC50 (functional) = 10 ng ml-1 In vitro antimalarial activity of the compound against D-6 clone of P. falciparum. ChEMBL. 7861408
Log RA (functional) = 0.14 Antimalarial activity of the compound was determined against chloroquine-resistant, mefloquine-sensitive Plasmodium falciparum W-2 clone ChEMBL. 11784134

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 7861408

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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