Detailed information for compound 1567437

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.567 | Formula: C28H34O4
  • H donors: 0 H acceptors: 3 LogP: 7.31 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O
  • InChi: 1S/C28H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(31)32-26-19-17-18-23-24(29)21-22-25(30)28(23)26/h3-4,6-7,9-10,17-19,21-22H,2,5,8,11-16,20H2,1H3/b4-3-,7-6-,10-9-
  • InChiKey: QVXUOMWHGBOJND-PDBXOOCHSA-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
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0322 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0052 0.0753 0.3697
Onchocerca volvulus 0.0102 0.1756 1
Schistosoma mansoni sex comb on midleg homolog 0.0102 0.1756 0.1526
Toxoplasma gondii phosphofructokinase PFKII 0.0031 0.0322 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0116 0.2037 0.2601
Mycobacterium ulcerans 6-phosphofructokinase 0.0116 0.2037 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.2037 1
Echinococcus granulosus polycomb protein SCMH1 0.0102 0.1756 0.2186
Echinococcus granulosus SAM and MBT domain containing protein 0.0092 0.1559 0.1897
Toxoplasma gondii 6-phosphofructokinase 0.0031 0.0322 0.5
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0271 0.1328
Brugia malayi intermediate filament protein 0.0029 0.0271 0.1328
Loa Loa (eye worm) hypothetical protein 0.0028 0.026 0.1276
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.2037 1
Schistosoma mansoni 6-phosphofructokinase 0.0116 0.2037 0.1816
Brugia malayi mbt repeat family protein 0.0092 0.1559 0.7655
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0116 0.2037 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0116 0.2037 0.2601
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0116 0.2037 0.5
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.0322 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0092 0.1559 0.1325
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0092 0.1559 0.8679
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0363 0.7063 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0322 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.2037 1
Loa Loa (eye worm) MBCTL1 0.0052 0.0753 0.3697
Leishmania major ATP-dependent phosphofructokinase 0.0116 0.2037 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0753 0.3697
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.2037 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0271 0.1328
Loa Loa (eye worm) 6-phosphofructokinase 0.0116 0.2037 1
Schistosoma mansoni 6-phosphofructokinase 0.0116 0.2037 0.1816
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0116 0.2037 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0052 0.0753 0.071
Brugia malayi mbt repeat family protein 0.0092 0.1559 0.7655
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.2037 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0052 0.0753 0.071
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0031 0.0322 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0102 0.1756 0.1526
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.0322 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0116 0.2037 1
Brugia malayi 6-phosphofructokinase 0.0116 0.2037 1
Brugia malayi 6-phosphofructokinase 0.0116 0.2037 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.0322 0.5
Brugia malayi phosphofructokinase 0.0116 0.2037 1
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.2037 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0116 0.2037 1
Loa Loa (eye worm) phosphofructokinase 0.0116 0.2037 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0052 0.0753 0.0496
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0271 0.1328
Schistosoma mansoni hypothetical protein 0.0314 0.6054 0.5944
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0363 0.7063 1
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.2037 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0031 0.0322 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0052 0.0753 0.071
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0116 0.2037 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0092 0.1559 0.1897
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0314 0.6054 0.8515
Echinococcus multilocularis polycomb protein SCMH1 0.0102 0.1756 0.2186
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.0322 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0271 0.1328
Loa Loa (eye worm) hypothetical protein 0.0092 0.1559 0.7655
Loa Loa (eye worm) mbt repeat family protein 0.0092 0.1559 0.7655
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0052 0.0753 0.071
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0314 0.6054 0.8515

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of C-terminal His6-tagged human DNA polymerase kappa (amino acids 1 to 560) using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate at 10 uM after 60 mins ChEMBL. 21903399
Inhibition (binding) Inhibition of recombinant His-tagged human DNA polymerase lambda using poly(dA)/oligo(dT)18 (A/T = 2/1) and dTTP as the DNA template-primer and nucleotide substrate at 10 uM after 60 mins ChEMBL. 21903399
Inhibition (binding) Inhibition of C-terminal His6-tagged human DNA polymerase kappa (amino acids 1 to 560) using bovine deoxyribonuclease 1-treated DNA and dNTP as the DNA template-primer and nucleotide substrate at 10 uM after 60 mins ChEMBL. 21903399
Inhibition (binding) Inhibition of recombinant His-tagged human DNA polymerase lambda using bovine deoxyribonuclease 1-treated DNA and dNTP as the DNA template-primer and nucleotide substrate at 10 uM after 60 mins ChEMBL. 21903399
LD50 (ADMET) > 10 uM Cytotoxicity against mouse RAW264.7 cells ChEMBL. 21903399

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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