Detailed information for compound 1484159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.427 | Formula: C21H25NO5
  • H donors: 1 H acceptors: 1 LogP: 2.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(=O)N[C@H]1[C@H](OCc2ccccc2)Cc2c1cc(OC)c(c2)OC
  • InChi: 1S/C21H25NO5/c1-24-13-20(23)22-21-16-11-18(26-3)17(25-2)9-15(16)10-19(21)27-12-14-7-5-4-6-8-14/h4-9,11,19,21H,10,12-13H2,1-3H3,(H,22,23)/t19-,21-/m1/s1
  • InChiKey: HJKANLPCNYBWIJ-TZIWHRDSSA-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
Schistosoma mansoni hexokinase 0.0154 0.0367 0.0367
Loa Loa (eye worm) hypothetical protein 0.0853 0.5641 0.5501
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0853 0.5641 0.5641
Brugia malayi hexokinase 0.0154 0.0367 0.0367
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0495 0.2944 0.4887
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0853 0.5641 0.5641
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0495 0.2944 0.2676
Loa Loa (eye worm) matrixin family protein 0.0165 0.0448 0.0142
Brugia malayi Matrixin family protein 0.0252 0.1105 0.1105
Treponema pallidum hexokinase (hxk) 0.0154 0.0367 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.1431 1 1
Loa Loa (eye worm) hexokinase 0.0154 0.0367 0.0058
Loa Loa (eye worm) hypothetical protein 0.0853 0.5641 0.5501
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1431 1 1
Plasmodium falciparum carbonic anhydrase 0.0853 0.5641 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1431 1 1
Echinococcus multilocularis carbonic anhydrase 0.0853 0.5641 0.5475
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0342 0.1788 0.1476
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0853 0.5641 0.5501
Loa Loa (eye worm) hexokinase type II 0.0154 0.0367 0.0058
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0853 0.5641 0.5641
Echinococcus granulosus carbonic anhydrase 0.0853 0.5641 0.5475
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1431 1 1
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0495 0.2944 0.4887
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0495 0.2944 1
Loa Loa (eye worm) hexokinase 0.0154 0.0367 0.0058
Onchocerca volvulus Matrix metalloproteinase homolog 0.0165 0.0448 0.4515
Entamoeba histolytica hexokinase 1 0.0154 0.0367 0.5
Leishmania major carbonic anhydrase-like protein 0.1431 1 1
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0495 0.2944 0.4887
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0146 0.0311 0.0311
Echinococcus multilocularis carbonic anhydrase 0.0853 0.5641 0.5475
Trypanosoma brucei carbonic anhydrase-like protein 0.1431 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0853 0.5641 0.5641
Onchocerca volvulus 0.0154 0.0367 0.3691
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0853 0.5641 0.5641
Schistosoma mansoni carbonic anhydrase-related 0.0853 0.5641 0.5641
Onchocerca volvulus 0.0154 0.0367 0.3691
Onchocerca volvulus Matrilysin homolog 0.0237 0.0993 1
Schistosoma mansoni carbonic anhydrase-related 0.0853 0.5641 0.5641
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0495 0.2944 0.2676
Entamoeba histolytica hexokinase 2 0.0154 0.0367 0.5
Onchocerca volvulus 0.0154 0.0367 0.3691
Loa Loa (eye worm) matrixin family protein 0.0252 0.1105 0.082
Loa Loa (eye worm) hypothetical protein 0.0853 0.5641 0.5501
Schistosoma mansoni carbonic anhydrase-related 0.0853 0.5641 0.5641
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0495 0.2944 0.2676
Echinococcus granulosus carbonic anhydrase II 0.1431 1 1
Echinococcus granulosus carbonic anhydrase 0.0853 0.5641 0.5475
Toxoplasma gondii hypothetical protein 0.0853 0.5641 1
Brugia malayi Hexokinase family protein 0.0154 0.0367 0.0367
Schistosoma mansoni carbonic anhydrase 0.0853 0.5641 0.5641
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1431 1 1
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0495 0.2944 0.2676
Echinococcus multilocularis carbonic anhydrase II 0.1431 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0342 0.1788 0.1476
Echinococcus granulosus carbonic anhydrase 0.0853 0.5641 0.5475
Schistosoma mansoni hypothetical protein 0.0853 0.5641 0.5641
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0495 0.2944 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1431 1 1
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0495 0.2944 0.2676
Echinococcus multilocularis carbonic anhydrase 0.0853 0.5641 0.5475
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1431 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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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