Detailed information for compound 1004106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.565 | Formula: C28H34O8
  • H donors: 0 H acceptors: 3 LogP: 3.5 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@H]3[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@H]([C@@]4(CC2)C)c1ccoc1)C)O3
  • InChi: 1S/C28H34O8/c1-13(29)33-17-11-16-24(2,3)19(30)18-21(34-18)26(16,5)15-7-9-25(4)20(14-8-10-32-12-14)35-23(31)22-28(25,36-22)27(15,17)6/h8,10,12,15-18,20-22H,7,9,11H2,1-6H3/t15-,16+,17-,18+,20+,21+,22-,25+,26-,27+,28-/m1/s1
  • InChiKey: AZGNIKZHFDJEPU-KZMMSGJGSA-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
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0385304 1 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0130928 0.0690033 0.0690033
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0385304 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0257421 0.531957 0.497267
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0145347 0.121775 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0385304 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0130928 0.0690033 0.0690033
Brugia malayi Dopamine receptor 0.0130928 0.0690033 0.0690033
Brugia malayi G protein-coupled receptor F59B2.13 0.0130928 0.0690033 0.0690033
Brugia malayi follicle stimulating hormone receptor 0.0130928 0.0690033 0.0690033
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0385304 1 0.5
Onchocerca volvulus 0.0130928 0.0690033 0.5
Brugia malayi RE15519p 0.0130928 0.0690033 0.0690033
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0239957 0.468043 0.468043
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0385304 1 0.5
Onchocerca volvulus 0.0130928 0.0690033 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0385304 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0385304 1 1
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0385304 1 1
Brugia malayi G-protein coupled receptor 0.0130928 0.0690033 0.0690033
Onchocerca volvulus 0.0130928 0.0690033 0.5
Onchocerca volvulus 0.0130928 0.0690033 0.5
Brugia malayi Serotonin receptor 0.0130928 0.0690033 0.0690033
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0385304 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0385304 1 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0385304 1 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0130928 0.0690033 0.0690033
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0257421 0.531957 0.497267
Brugia malayi neuropeptide F receptor 0.0130928 0.0690033 0.0690033
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0127883 0.0578602 0.0578602
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0385304 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0130928 0.0690033 0.0690033
Loa Loa (eye worm) hypothetical protein 0.0257421 0.531957 0.888904
Onchocerca volvulus 0.0130928 0.0690033 0.5
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0385304 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Onchocerca volvulus 0.0130928 0.0690033 0.5
Onchocerca volvulus 0.0130928 0.0690033 0.5
Onchocerca volvulus 0.0130928 0.0690033 0.5
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0385304 1 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0385304 1 1
Brugia malayi GnHR receptor homolog 0.0130928 0.0690033 0.0690033
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.027323 0.589818 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0385304 1 1
Brugia malayi larval opioid receptor 0.0130928 0.0690033 0.0690033
Onchocerca volvulus 0.0130928 0.0690033 0.5
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0130928 0.0690033 0.0690033
Brugia malayi Dopamine receptor protein 2 0.0130928 0.0690033 0.0690033
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0385304 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0257421 0.531957 0.503213
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0385304 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Brugia malayi neuropeptide F receptor 0.0130928 0.0690033 0.0690033
Brugia malayi Melatonin receptor type 1A 0.0130928 0.0690033 0.0690033
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0385304 1 0.5
Onchocerca volvulus 0.0130928 0.0690033 0.5
Onchocerca volvulus 0.0130928 0.0690033 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0385304 1 1
Onchocerca volvulus 0.0130928 0.0690033 0.5
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0257421 0.531957 0.888904
Onchocerca volvulus 0.0130928 0.0690033 0.5
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0385304 1 0.5
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0239957 0.468043 0.468043
Brugia malayi sulfakinin receptor protein 0.0130928 0.0690033 0.0690033
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0385304 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Onchocerca volvulus 0.0130928 0.0690033 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0257421 0.531957 0.503213
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0385304 1 1
Brugia malayi putative neuropeptide receptor 0.0130928 0.0690033 0.0690033
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0385304 1 1
Onchocerca volvulus 0.0130928 0.0690033 0.5
Brugia malayi Dopamine receptor protein 1 0.0130928 0.0690033 0.0690033
Onchocerca volvulus Neuropeptide F receptor homolog 0.0130928 0.0690033 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0385304 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0257421 0.531957 0.888904
Brugia malayi G protein-coupled receptor 0.0130928 0.0690033 0.0690033
Brugia malayi Serotonin receptor 0.0130928 0.0690033 0.0690033
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0385304 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0385304 1 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0130928 0.0690033 0.5
Brugia malayi ORL1-like opioid receptor 0.0130928 0.0690033 0.0690033
Brugia malayi putative neuropeptide receptor NPR1 0.0130928 0.0690033 0.0690033
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0145347 0.121775 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0130928 0.0690033 0.0690033
Brugia malayi G-protein coupled receptor 0.0130928 0.0690033 0.0690033
Onchocerca volvulus 0.0130928 0.0690033 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0385304 1 1
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0385304 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0385304 1 1
Brugia malayi hypothetical protein 0.0130928 0.0690033 0.0690033
Brugia malayi AKH receptor 0.0130928 0.0690033 0.0690033
Onchocerca volvulus 0.0130928 0.0690033 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.027323 0.589818 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.93 % Antimalarial activity against Plasmodium falciparum D6 by [3H]hypoxanthine uptake relative to gedunin ChEMBL. 9134742
Activity (functional) = 2.04 % Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptake relative to gedunin ChEMBL. 9134742
Activity (functional) = 81 % Cytotoxicity against human KB cells assessed as viability at 20000 ng/ml ChEMBL. 9134742
IC50 (functional) = 980 ng/ml Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptake ChEMBL. 9134742
IC50 (functional) = 2580 ng/ml Antimalarial activity against Plasmodium falciparum D6 by [3H]hypoxanthine uptake ChEMBL. 9134742

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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