Detailed information for compound 310299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 699.741 | Formula: C36H45NO13
  • H donors: 0 H acceptors: 8 LogP: 3.36 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@@H]1C[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C\[C@H](C(=O)[C@@]2(C([C@H](C1=C)OC(=O)C)[C@@H](OC(=O)C)[C@](C2)(C)OC(=O)C)OC(=O)C)C
  • InChi: 1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13-/t19-,27-,28-,29?,30+,32-,35-,36-/m1/s1
  • InChiKey: MBIDOILZBVMYQI-URPOJJFVSA-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
Echinococcus granulosus glycogen phosphorylase 0.0495 0.562 1
Schistosoma mansoni glycogen phosphorylase 0.0495 0.562 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0495 0.562 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0173 0.0308
Echinococcus granulosus glycogen phosphorylase 0.0495 0.562 1
Loa Loa (eye worm) glutathione reductase 0.005 0.0173 0.0308
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.0953 0.3879
Plasmodium falciparum thioredoxin reductase 0.005 0.0173 0.5
Toxoplasma gondii thioredoxin reductase 0.005 0.0173 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0495 0.562 0.5543
Brugia malayi glutathione reductase 0.005 0.0173 0.0308
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0214 0.2183 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0495 0.562 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0495 0.562 0.5
Mycobacterium tuberculosis Probable reductase 0.0113 0.0953 0.3879
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0126 0.1108 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.0953 0.3879
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0201 0.0358
Loa Loa (eye worm) hypothetical protein 0.0052 0.0201 0.0358
Loa Loa (eye worm) glycogen phosphorylase 0.0495 0.562 1
Echinococcus multilocularis glycogen phosphorylase 0.0495 0.562 0.5543
Entamoeba histolytica glycogen phosphorylase, putative 0.0495 0.562 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0126 0.1108 0.465
Mycobacterium tuberculosis Probable oxidoreductase 0.0126 0.1108 0.465
Schistosoma mansoni glycogen phosphorylase 0.0495 0.562 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.0953 0.3879
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0173 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0201 0.0358
Plasmodium falciparum glutathione reductase 0.005 0.0173 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0495 0.562 0.5543
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0201 0.0358
Giardia lamblia Glycogen phosphorylase 0.0495 0.562 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.0953 0.3879
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0173 0.5
Plasmodium vivax glutathione reductase, putative 0.005 0.0173 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.0495 0.562 1
Chlamydia trachomatis glycogen phosphorylase 0.0495 0.562 0.5
Brugia malayi Thioredoxin reductase 0.005 0.0173 0.0308
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.0953 0.3879
Leishmania major trypanothione reductase 0.005 0.0173 0.5
Brugia malayi carbohydrate phosphorylase 0.0495 0.562 1
Trypanosoma brucei trypanothione reductase 0.005 0.0173 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0214 0.2183 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0126 0.1108 0.465
Onchocerca volvulus Glycogen phosphorylase homolog 0.0495 0.562 0.5
Schistosoma mansoni glycogen phosphorylase 0.0214 0.2183 0.3884

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 47 % Inhibition by compound relative toCsA (100%), of cellular P-glycoprotein-mediated daunomycin effluxby its intracellular accumulation in K562/R7 human leukemic cells ChEMBL. 14761200
Inhibition (functional) = 47 % Inhibition by compound relative toCsA (100%), of cellular P-glycoprotein-mediated daunomycin effluxby its intracellular accumulation in K562/R7 human leukemic cells ChEMBL. 14761200

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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