Detailed information for compound 1632610

Basic information

Technical information
  • TDR Targets ID: 1632610
  • Name: [4,5-diacetyloxy-2-(3-amino-5-methyl-1,2,4-tr iazol-1-yl)oxan-3-yl] acetate
  • MW: 356.331 | Formula: C14H20N4O7
  • H donors: 1 H acceptors: 5 LogP: -0.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC1C(OC(=O)C)C(COC1n1nc(nc1C)N)OC(=O)C
  • InChi: 1S/C14H20N4O7/c1-6-16-14(15)17-18(6)13-12(25-9(4)21)11(24-8(3)20)10(5-22-13)23-7(2)19/h10-13H,5H2,1-4H3,(H2,15,17)
  • InChiKey: RNEMBXSCJLFPLG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4,5-diacetoxy-2-(3-amino-5-methyl-1,2,4-triazol-1-yl)tetrahydropyran-3-yl] acetate
  • acetic acid [4,5-diacetoxy-2-(3-amino-5-methyl-1,2,4-triazol-1-yl)-3-tetrahydropyranyl] ester
  • acetic acid [4,5-diacetoxy-2-(3-amino-5-methyl-1,2,4-triazol-1-yl)tetrahydropyran-3-yl] ester
  • [4,5-diacetyloxy-2-(3-amino-5-methyl-1,2,4-triazol-1-yl)oxan-3-yl] ethanoate
  • NCI60_038255
  • NSC707779

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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.3779 0.3779
Echinococcus granulosus 6 phosphofructokinase 0.0105 1 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.004 0.2748 0.2748
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0166
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.004 0.2748 0.2748
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0814 0.0659
Brugia malayi 6-phosphofructokinase 0.0105 1 1
Echinococcus granulosus lysosomal protective protein 0.004 0.2748 0.2748
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0814 0.0659
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0028 0.1425 0.0666
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 1 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.1425 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0028 0.1425 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0166
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0105 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0814 0.0757
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.3779 0.3779
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.1425 1
Leishmania major ATP-dependent phosphofructokinase 0.0105 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0814 0.0814
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0814 0.0659
Loa Loa (eye worm) hypothetical protein 0.0034 0.203 0.203
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.203 0.203
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0814 0.0757
Trichomonas vaginalis phosphofructokinase, putative 0.0105 1 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.1425 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0814 0.0659
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0814 0.0659
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0814 0.0814
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0814 0.0814
Brugia malayi 6-phosphofructokinase 0.0105 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0814 0.0659
Entamoeba histolytica phosphofructokinase, putative 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3779 0.3779
Mycobacterium ulcerans 6-phosphofructokinase 0.0105 1 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.1425 1
Toxoplasma gondii 6-phosphofructokinase 0.0028 0.1425 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0166 0.0105
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0814 0.0659
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.004 0.2748 0.2106
Toxoplasma gondii phosphofructokinase PFKII 0.0028 0.1425 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.203 0.203
Loa Loa (eye worm) phosphofructokinase 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0166
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0105 1 1
Schistosoma mansoni 6-phosphofructokinase 0.0105 1 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.004 0.2748 1
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0036 0.2304 0.2304
Loa Loa (eye worm) hypothetical protein 0.0023 0.0814 0.0814
Trichomonas vaginalis phosphofructokinase, putative 0.0105 1 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.1425 1
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0036 0.2304 0.2304
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.1425 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.004 0.2748 0.2748
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.3779 0.3779
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0105 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2748 0.2748
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0023 0.0814 0.0814
Loa Loa (eye worm) hypothetical protein 0.0017 0.0166 0.0166
Trichomonas vaginalis phosphofructokinase, putative 0.0105 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0814 0.0814
Trichomonas vaginalis phosphofructokinase, putative 0.0105 1 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0814 0.0659
Schistosoma mansoni 6-phosphofructokinase 0.0105 1 1
Echinococcus multilocularis lysosomal protective protein 0.004 0.2748 0.2748
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0105 1 1
Echinococcus multilocularis 6 phosphofructokinase 0.0105 1 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0028 0.1425 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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.

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