Detailed information for compound 1004991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.602 | Formula: C29H38O16
  • H donors: 6 H acceptors: 10 LogP: -2.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29+/m0/s1
  • InChiKey: QVXFIBXCQCYPLP-WQZWDNGFSA-N  

Network

Hover on a compound node to display the structore

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 GPI-anchor transamidase subunit 8 (GPI8) 0.0948 0.2184 0.5
Plasmodium falciparum GPI-anchor transamidase, putative 0.0948 0.2184 0.5
Loa Loa (eye worm) glutaminase 0.0321 0.0622 0.0483
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4085 1 1
Onchocerca volvulus Legumain homolog 0.4085 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4085 1 1
Brugia malayi Serotonin receptor 0.046 0.097 0.0471
Mycobacterium tuberculosis Probable oxidoreductase 0.0275 0.0508 1
Brugia malayi GPI-anchor transamidase 0.0948 0.2184 0.1752
Brugia malayi glutaminase DH11.1 0.0321 0.0622 0.0104
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0281 0.0523 0.0382
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0948 0.2184 0.2184
Schistosoma mansoni hypothetical protein 0.3137 0.7638 0.7638
Echinococcus multilocularis serotonin receptor 0.013 0.0146 0.067
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4085 1 1
Echinococcus granulosus GPI anchor transamidase 0.0948 0.2184 1
Echinococcus multilocularis serotonin receptor 0.013 0.0146 0.067
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0948 0.2184 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4085 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.013 0.0146 0.067
Schistosoma mansoni glutaminase 0.0321 0.0622 0.0622
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.4085 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0948 0.2184 0.1665
Giardia lamblia GPI-anchor transamidase, putative 0.0948 0.2184 0.5
Plasmodium vivax GPI-anchor transamidase, putative 0.0948 0.2184 0.5
Schistosoma mansoni hemoglobinase (C13 family) 0.4085 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0948 0.2184 0.1665
Schistosoma mansoni hemoglobinase (C13 family) 0.4085 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4085 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4085 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.048 0.0338
Loa Loa (eye worm) glutaminase 2 0.0321 0.0622 0.0483
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.4085 1 1
Entamoeba histolytica GPI-anchor transamidase, putative 0.0948 0.2184 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.013 0.0146 0.0146
Loa Loa (eye worm) peptidase C13 family protein 0.4085 1 1
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.0948 0.2184 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0275 0.0508 0.816
Toxoplasma gondii peptidase c13 family protein 0.0948 0.2184 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0948 0.2184 0.1665
Echinococcus multilocularis GPI anchor transamidase 0.0948 0.2184 1
Loa Loa (eye worm) hypothetical protein 0.0948 0.2184 0.2068
Mycobacterium ulcerans glutaminase 0.0321 0.0622 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 22.04 ug ml-1 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 infected human erythrocytes assessed by [3H]hypoxanthine uptake ChEMBL. 3298551

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.