Detailed information for compound 1080741

Basic information

Technical information
  • TDR Targets ID: 1080741
  • Name: [(1S,2R,4R,6R,8E,10R,12R,14R,15R)-2,4,12,14,1 5-pentaacetyloxy-7,7,10,14-tetramethyl-3-meth ylidene-11-oxo-6-bicyclo[10.3.0]pentadec-8-en yl] pyridine-3-carboxylate
  • 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@@H]([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-ALCXGGQDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S,2R,4R,6R,8E,10R,12R,14R,15R)-2,4,12,14,15-pentaacetoxy-7,7,10,14-tetramethyl-3-methylene-11-oxo-6-bicyclo[10.3.0]pentadec-8-enyl] pyridine-3-carboxylate
  • 3-pyridinecarboxylic acid [(1S,2R,4R,6R,8E,10R,12R,14R,15R)-2,4,12,14,15-pentaacetoxy-7,7,10,14-tetramethyl-3-methylene-11-oxo-6-bicyclo[10.3.0]pentadec-8-enyl] ester
  • nicotinic acid [(1S,2R,4R,6R,8E,10R,12R,14R,15R)-2,4,12,14,15-pentaacetoxy-11-keto-7,7,10,14-tetramethyl-3-methylene-6-bicyclo[10.3.0]pentadec-8-enyl] ester

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
Giardia lamblia Glycogen phosphorylase 0.0495 0.562 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0201 0.0358
Echinococcus multilocularis Glycosyl transferase, family 35 0.0495 0.562 0.5543
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
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0173 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.0953 0.3879
Echinococcus granulosus Glycosyl transferase family 35 0.0495 0.562 1
Plasmodium vivax glutathione reductase, putative 0.005 0.0173 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0173 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.0953 0.3879
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0214 0.2183 1
Trypanosoma brucei trypanothione reductase 0.005 0.0173 0.5
Leishmania major trypanothione reductase 0.005 0.0173 0.5
Brugia malayi carbohydrate phosphorylase 0.0495 0.562 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.0953 0.3879
Brugia malayi Thioredoxin reductase 0.005 0.0173 0.0308
Chlamydia trachomatis glycogen phosphorylase 0.0495 0.562 0.5
Schistosoma mansoni glycogen phosphorylase 0.0214 0.2183 0.3884
Onchocerca volvulus Glycogen phosphorylase homolog 0.0495 0.562 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0126 0.1108 0.465
Echinococcus granulosus glycogen phosphorylase 0.0495 0.562 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0173 0.0308
Entamoeba histolytica glycogen phosphorylase, putative 0.0495 0.562 1
Schistosoma mansoni glycogen phosphorylase 0.0495 0.562 1
Echinococcus granulosus glycogen phosphorylase 0.0495 0.562 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0495 0.562 0.5
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0214 0.2183 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0495 0.562 0.5543
Brugia malayi glutathione reductase 0.005 0.0173 0.0308
Toxoplasma gondii thioredoxin reductase 0.005 0.0173 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.0953 0.3879
Plasmodium falciparum thioredoxin reductase 0.005 0.0173 0.5
Loa Loa (eye worm) glutathione reductase 0.005 0.0173 0.0308
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
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0126 0.1108 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0495 0.562 0.5
Mycobacterium tuberculosis Probable reductase 0.0113 0.0953 0.3879
Schistosoma mansoni glycogen phosphorylase 0.0495 0.562 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0126 0.1108 0.465
Entamoeba histolytica glycogen phosphorylase, putative 0.0495 0.562 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0126 0.1108 0.465
Echinococcus multilocularis glycogen phosphorylase 0.0495 0.562 0.5543
Loa Loa (eye worm) glycogen phosphorylase 0.0495 0.562 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0201 0.0358

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 8.1 % Antiproliferative activity against human Ishikawa cells assessed as growth inhibition at 10 ug/mL after 72 hrs by MTT assay ChEMBL. 21612217
GI (functional) = 13.9 % Antiproliferative activity against human HeLa cells assessed as growth inhibition at 10 ug/mL after 72 hrs by MTT assay ChEMBL. 21612217
GI (functional) = 13.9 % Antiproliferative activity against human Ishikawa cells assessed as growth inhibition at 30 ug/mL after 72 hrs by MTT assay ChEMBL. 21612217
GI (functional) = 17.9 % Antiproliferative activity against human HeLa cells assessed as growth inhibition at 30 ug/mL after 72 hrs by MTT assay ChEMBL. 21612217
GI (functional) = 20.3 % Antiproliferative activity against human MCF7 cells assessed as growth inhibition at 10 ug/mL after 72 hrs by MTT assay ChEMBL. 21612217
GI (functional) = 36.3 % Antiproliferative activity against human MCF7 cells assessed as growth inhibition at 30 ug/mL after 72 hrs by MTT assay ChEMBL. 21612217
Ratio (binding) = 1.7 Inhibition of MDR1-mediated rhodamine 123 uptake expressed in mouse L5178Y cells transfected with pHa MDR1/A assessed as fluorescence activity ratio at 4 ug/mL by flow cytometry relative to untreated control ChEMBL. 21612217
Ratio (binding) = 2.3 Inhibition of MDR1-mediated rhodamine 123 uptake expressed in mouse L5178Y cells transfected with pHa MDR1/A assessed as fluorescence activity ratio at 40 ug/mL by flow cytometry relative to untreated control ChEMBL. 21612217

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

1 literature reference was collected for this gene.

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