Detailed information for compound 956260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.602 | Formula: C30H36O8
  • H donors: 0 H acceptors: 4 LogP: 4.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1coc(c1)C(=O)C)C
  • InChi: 1S/C30H36O8/c1-15(31)18-12-17(14-35-18)23-28(6)11-8-19-27(5)10-9-21(33)26(3,4)20(27)13-22(36-16(2)32)29(19,7)30(28)24(38-30)25(34)37-23/h9-10,12,14,19-20,22-24H,8,11,13H2,1-7H3/t19-,20+,22-,23+,24-,27-,28+,29+,30-/m1/s1
  • InChiKey: ISWPEACHBAMEGH-LZFYJYPSSA-N  

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
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.028074 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028074 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028074 1 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0199081 0.564627 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.028074 1 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0199081 0.564627 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0187562 0.503213 0.489608
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028074 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028074 1 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.028074 1 0.5
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.028074 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Brugia malayi Nucleoside transporter family protein 0.0098178 0.026657 0.026657
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0187562 0.503213 0.489608
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187562 0.503213 0.503213
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0098178 0.026657 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028074 1 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098178 0.026657 0.026657
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0187562 0.503213 0.885842
Brugia malayi hypothetical protein 0.0098178 0.026657 0.026657
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098178 0.026657 0.026657
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028074 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.028074 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.028074 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.028074 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098178 0.026657 0.026657
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0098178 0.026657 0.5
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.028074 1 0.5
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.028074 1 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.028074 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.028074 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187562 0.503213 0.503213
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0105902 0.06784 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.028074 1 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.028074 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0187562 0.503213 0.885842
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.028074 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.028074 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.028074 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0105902 0.06784 0.5
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0187562 0.503213 0.885842
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.028074 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.028074 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.028074 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098178 0.026657 0.026657
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.028074 1 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.028074 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.028074 1 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0174838 0.435373 0.41991
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.028074 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.028074 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 4.69 % Antimalarial activity against Plasmodium falciparum D6 by [3H]hypoxanthine uptake relative to gedunin ChEMBL. 9134742
Activity (functional) = 12.8 % Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptake relative to gedunin ChEMBL. 9134742
Activity (functional) = 38 % Cytotoxicity against human KB cells assessed as viability at 20000 ng/ml ChEMBL. 9134742
IC50 (functional) = 156 ng/ml Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptake ChEMBL. 9134742
IC50 (functional) = 832 ng/ml Antimalarial activity against Plasmodium falciparum D6 by [3H]hypoxanthine uptake ChEMBL. 9134742
IC50 (functional) = 10900 ng/ml Cytotoxicity against human KB cells ChEMBL. 9134742

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 9134742
Homo sapiens ChEMBL23 9134742

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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