Detailed information for compound 200536

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 269.254 | Formula: C11H15N3O5
  • H donors: 3 H acceptors: 5 LogP: -0.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCC/N=C/C1C(=O)NC(=O)NC1=O
  • InChi: 1S/C11H15N3O5/c15-8(16)4-2-1-3-5-12-6-7-9(17)13-11(19)14-10(7)18/h6-7H,1-5H2,(H,15,16)(H2,13,14,17,18,19)/b12-6+
  • InChiKey: JEQHQUGQJHWASV-WUXMJOGZSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis chromobox protein 1 0.0068 0.1621 0.1206
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0971 0.0913
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0796 0.034
Echinococcus granulosus jumonji domain containing protein 0.004 0.0796 0.0351
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.303 0.3486
Brugia malayi chromobox protein homolog 3 0.0038 0.0753 0.0964
Loa Loa (eye worm) hypothetical protein 0.0029 0.0492 0.0027
Loa Loa (eye worm) hypothetical protein 0.028 0.7811 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2323 0.3193
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.2323 0.1943
Schistosoma mansoni chromobox protein 0.0068 0.1621 0.1206
Loa Loa (eye worm) hypothetical protein 0.003 0.0514 0.0057
Giardia lamblia Kinase, PLK 0.0092 0.2323 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1352 0.1199
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0753 0.0477
Plasmodium vivax SET domain protein, putative 0.0029 0.0492 1
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1621 0.2008
Echinococcus multilocularis geminin 0.0356 1 1
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1621 0.2008
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0837 0.0619
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2323 0.3193
Echinococcus multilocularis chromobox protein 1 0.0068 0.1621 0.1206
Brugia malayi Heterochromatin protein 1 0.0068 0.1621 0.2075
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.5546 0.6914
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0753 0.0545
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.2323 0.1953
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0753 0.0545
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0971 0.0913
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0646 0.0183
Schistosoma mansoni chromobox protein 0.0068 0.1621 0.1206
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0646 0.0237
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0492 0.0033
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2323 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.2323 0.3144
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0837 0.0687
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.303 0.3486
Brugia malayi Bromodomain containing protein 0.0028 0.0472 0.0604
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0492 0.0021
Brugia malayi Pre-SET motif family protein 0.0029 0.0492 0.063
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2323 0.3193
Brugia malayi MH2 domain containing protein 0.0116 0.303 0.3879
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.2323 0.1943
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0646 0.0183
Loa Loa (eye worm) hypothetical protein 0.0038 0.0753 0.0382
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.2323 0.2975
Brugia malayi jmjC domain containing protein 0.0093 0.2353 0.3012
Trichomonas vaginalis set domain proteins, putative 0.0231 0.6361 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.2353 0.1983
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.1517 0.1424
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0646 0.0183
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.028 0.7811 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.004 0.0815 0.036
Schistosoma mansoni hypothetical protein 0.0356 1 1
Onchocerca volvulus 0.0231 0.6361 1
Schistosoma mansoni kinase 0.0047 0.1007 0.0561
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0646 0.0194
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.1621 0.1565
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2323 0.3193
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.2323 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0492 1
Schistosoma mansoni hypothetical protein 0.0356 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0492 0.0021
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2323 0.3193
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0729 0.0269
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0837 0.0687
Onchocerca volvulus 0.004 0.0815 0.0583
Schistosoma mansoni jumonji domain containing protein 0.0074 0.1796 0.139
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0492 0.0021
Echinococcus granulosus chromobox protein 1 0.0068 0.1621 0.1216
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.2323 0.2523
Brugia malayi NNMT/PNMT/TEMT family protein 0.028 0.7811 1
Brugia malayi PHD-finger family protein 0.0028 0.0472 0.0604
Plasmodium falciparum phd finger protein, putative 0.0028 0.0472 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0492 0.0021
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2323 0.3193
Brugia malayi Pre-SET motif family protein 0.0203 0.5546 0.71
Trypanosoma brucei polo-like protein kinase 0.0092 0.2323 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.1517 0.1942
Onchocerca volvulus 0.003 0.0514 0.007
Echinococcus granulosus chromobox protein 1 0.0068 0.1621 0.1216
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2323 0.3193
Brugia malayi jmjC domain containing protein 0.0034 0.0646 0.0827
Echinococcus granulosus peregrin 0.0028 0.0472 0.0012
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.1517 0.1097
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0729 0.0281
Loa Loa (eye worm) hypothetical protein 0.0049 0.1063 0.0805
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0492 0.0021
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2323 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.1517 0.1097
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0472 0.0012
Loa Loa (eye worm) hypothetical protein 0.028 0.7811 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.2323 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.2353 0.1974
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.1517 0.1107

Activities

Activity type Activity value Assay description Source Reference
Binding intensity (binding) % Binding Intensity of the compound was determined against CD4+ HH-leukemic cells at 5 ug/mL. ChEMBL. 12419372
Binding intensity (binding) NC 0 % Binding Intensity of the compound was determined against CD4+ HH-leukemic cells at 5 ug/mL. ChEMBL. 12419372
Binding intensity (binding) NC 0 % Binding Intensity of the compound was determined against CD11C+ HH-leukemic cells at 5 ug/mL. ChEMBL. 12419372
Binding intensity (binding) 0 % Binding Intensity was determined against CD45+ HH-leukemic cells at 5 ug/mL; No change ChEMBL. 12419372
IC50 (functional) > 10 ug ml-1 Cytotoxicity in HH T-lymphocytic leukemia cells ChEMBL. 12419372

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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