Detailed information for compound 1535247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 231.249 | Formula: C9H17N3O4
  • H donors: 1 H acceptors: 2 LogP: 2.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OCO/N=[N+](/NC1CCCCC1)\[O-]
  • InChi: 1S/C9H17N3O4/c1-8(13)15-7-16-11-12(14)10-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,10,11)
  • InChiKey: XQEGWVLDEICQCU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917

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 multilocularis para nitrobenzyl esterase 0.014 0.1097 0.1321
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0829 0.8307 0.8307
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.014 0.1097 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.014 0.1097 0.1321
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0078 0.0093
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.014 0.1097 0.1321
Brugia malayi Carboxylesterase family protein 0.014 0.1097 0.1321
Onchocerca volvulus 0.014 0.1097 1
Loa Loa (eye worm) carboxylesterase 0.0829 0.8307 0.8307
Echinococcus granulosus neuroligin 0.014 0.1097 0.1321
Loa Loa (eye worm) carboxylesterase 0.014 0.1097 0.1097
Loa Loa (eye worm) hypothetical protein 0.006 0.0263 0.0263
Echinococcus granulosus BC026374 protein S09 family 0.014 0.1097 0.1321
Mycobacterium tuberculosis Carboxylesterase LipT 0.014 0.1097 0.5
Brugia malayi Carboxylesterase family protein 0.0829 0.8307 1
Loa Loa (eye worm) hypothetical protein 0.0829 0.8307 0.8307
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0392 0.0392
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0829 0.8307 1
Loa Loa (eye worm) hypothetical protein 0.014 0.1097 0.1097
Trichomonas vaginalis spcc417.12 protein, putative 0.014 0.1097 0.5
Plasmodium falciparum phd finger protein, putative 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.1097 0.1097
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Schistosoma mansoni gliotactin 0.014 0.1097 0.1321
Brugia malayi jmjC domain containing protein 0.0043 0.0078 0.0093
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0838 0.1009
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0078 0.0093
Brugia malayi Carboxylesterase family protein 0.014 0.1097 0.1321
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.014 0.1097 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0829 0.8307 1
Loa Loa (eye worm) hypothetical protein 0.014 0.1097 0.1097
Brugia malayi Carboxylesterase family protein 0.014 0.1097 0.1321
Onchocerca volvulus 0.014 0.1097 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0078 0.0093
Schistosoma mansoni acetylcholinesterase 0.014 0.1097 0.1321
Echinococcus granulosus carboxylesterase 5A 0.0829 0.8307 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.014 0.1097 0.1321
Loa Loa (eye worm) hypothetical protein 0.014 0.1097 0.1097
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0838 0.1009
Loa Loa (eye worm) hypothetical protein 0.014 0.1097 0.1097
Loa Loa (eye worm) hypothetical protein 0.014 0.1097 0.1097
Echinococcus multilocularis neuroligin 0.014 0.1097 0.1321
Onchocerca volvulus 0.014 0.1097 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.014 0.1097 0.1321
Echinococcus multilocularis acetylcholinesterase 0.0829 0.8307 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.014 0.1097 0.1321
Loa Loa (eye worm) carboxylesterase 0.014 0.1097 0.1097
Loa Loa (eye worm) acetylcholinesterase 1 0.0829 0.8307 0.8307
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.014 0.1097 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0829 0.8307 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0144 0.0174
Plasmodium vivax hypothetical protein, conserved 0.0035 0 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.014 0.1097 0.1321
Mycobacterium ulcerans carboxylesterase, LipT 0.014 0.1097 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0078 0.0093
Onchocerca volvulus 0.014 0.1097 1
Onchocerca volvulus 0.014 0.1097 1
Loa Loa (eye worm) hypothetical protein 0.0991 1 1
Brugia malayi Carboxylesterase family protein 0.0829 0.8307 1
Echinococcus multilocularis acetylcholinesterase 0.0829 0.8307 1
Brugia malayi jmjC domain containing protein 0.0115 0.0838 0.1009
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0144 0.0174
Echinococcus granulosus para nitrobenzyl esterase 0.014 0.1097 0.1321
Brugia malayi Carboxylesterase family protein 0.014 0.1097 0.1321
Echinococcus granulosus acetylcholinesterase 0.0829 0.8307 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.014 0.1097 0.1321
Loa Loa (eye worm) hypothetical protein 0.014 0.1097 0.1097
Schistosoma mansoni BC026374 protein (S09 family) 0.014 0.1097 0.1321
Brugia malayi hypothetical protein 0.014 0.1097 0.1321
Schistosoma mansoni jumonji domain containing protein 0.0092 0.059 0.0711

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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