Detailed information for compound 17975

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.304 | Formula: C17H14N2O4
  • H donors: 0 H acceptors: 4 LogP: 2.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCC(c1ccccc1)CC(=O)Oc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C17H14N2O4/c18-11-10-14(13-4-2-1-3-5-13)12-17(20)23-16-8-6-15(7-9-16)19(21)22/h1-9,14H,10,12H2
  • InChiKey: NDFGGUUZFLCJMN-UHFFFAOYSA-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 lysine specific demethylase 5A 0.0036 0.0338 0.0338
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0176 0.2328 1
Plasmodium vivax phosphoglycerate kinase, putative 0.0176 0.2328 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0193 0.2577 0.624
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0668 0.2868
Trypanosoma cruzi small ubiquitin protein, putative 0.0032 0.027 0.1158
Plasmodium vivax small ubiquitin-related modifier, putative 0.0032 0.027 0.1158
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0193 0.2577 0.624
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0338 0.131
Brugia malayi Bromodomain containing protein 0.003 0.0247 0.0959
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0302 0.413 1
Echinococcus granulosus phosphoglycerate kinase 1 0.0176 0.2328 0.2328
Trypanosoma brucei phosphoglycerate kinase 0.0176 0.2328 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.027 0.0653
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0193 0.2577 0.624
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0247 0.1061
Plasmodium vivax hypothetical protein, conserved 0.003 0.0247 0.1061
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0193 0.2577 0.624
Brugia malayi Phosphoglycerate kinase 0.0176 0.2328 0.9035
Plasmodium falciparum phosphoglycerate kinase 0.0176 0.2328 1
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0668 0.2868
Brugia malayi jmjC domain containing protein 0.0099 0.1226 0.4757
Echinococcus granulosus peregrin 0.003 0.0247 0.0247
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0338 0.0338
Mycobacterium ulcerans phosphoglycerate kinase 0.0176 0.2328 0.6193
Leishmania major hypothetical protein, conserved 0.0059 0.0668 0.2868
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0302 0.413 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0064 0.0739 0.3173
Schistosoma mansoni microtubule-associated protein tau 0.0712 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 0.1226 0.1226
Schistosoma mansoni phosphoglycerate kinase 0.0176 0.2328 0.2328
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0247 0.0959
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0193 0.2577 0.624
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0247 0.1061
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0193 0.2577 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0302 0.413 1
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0176 0.2328 1
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0176 0.2328 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0064 0.0739 0.3173
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0247 0.0247
Echinococcus granulosus Small ubiquitin modifier 2 0.0032 0.027 0.027
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0176 0.2328 0.5638
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0176 0.2328 1
Treponema pallidum fructose-bisphosphate aldolase 0.0302 0.413 1
Entamoeba histolytica ubiquitin like protein 0.0032 0.027 0.0653
Brugia malayi PHD-finger family protein 0.003 0.0247 0.0959
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0176 0.2328 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0416 0.0416
Giardia lamblia Sentrin 0.0032 0.027 0.0653
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0193 0.2577 0.624
Chlamydia trachomatis phosphoglycerate kinase 0.0176 0.2328 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Leishmania major small ubiquitin protein, putative 0.0032 0.027 0.1158
Entamoeba histolytica phosphoglycerate kinase, putative 0.0176 0.2328 0.5638
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0668 0.1617
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0064 0.0739 0.3173
Trypanosoma brucei small ubiquitin-related modifier 0.0032 0.027 0.1158
Schistosoma mansoni phosphoglycerate kinase 0.0176 0.2328 0.2328
Loa Loa (eye worm) hypothetical protein 0.003 0.0247 0.0959
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0416 0.0416
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 0.1226 0.1226
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0032 0.027 0.027
Trypanosoma brucei phosphoglycerate kinase 0.0176 0.2328 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0554 0.2152
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0247 0.0247
Onchocerca volvulus 0.0193 0.2577 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Plasmodium falciparum small ubiquitin-related modifier 0.0032 0.027 0.1158
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0668 0.1617
Schistosoma mansoni hypothetical protein 0.003 0.0247 0.0247
Brugia malayi jmjC domain containing protein 0.0036 0.0338 0.131
Echinococcus multilocularis phosphoglycerate kinase 1 0.0176 0.2328 0.2328
Loa Loa (eye worm) hypothetical protein 0.0176 0.2328 0.9035
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0064 0.0739 0.3173
Brugia malayi Ubiquitin-like protein SMT3 0.0032 0.027 0.1046
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Toxoplasma gondii small ubiquitin family modifier, putative 0.0032 0.027 0.1158
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0338 0.0338
Plasmodium falciparum phd finger protein, putative 0.003 0.0247 0.1061
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Loa Loa (eye worm) SMO-1 protein 0.0032 0.027 0.1046
Echinococcus multilocularis peregrin 0.003 0.0247 0.0247
Trypanosoma cruzi small ubiquitin protein, putative 0.0032 0.027 0.1158
Leishmania major phosphoglycerate kinase C, glycosomal 0.0176 0.2328 1
Schistosoma mansoni jumonji domain containing protein 0.0078 0.0936 0.0936
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0064 0.0739 0.3173
Trypanosoma brucei phosphoglycerate kinase, putative 0.0064 0.0739 0.3173
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0064 0.0739 0.3173
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0193 0.2577 0.624
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0176 0.2328 1
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0247 0.0247
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0302 0.413 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0176 0.2328 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0059 0.0668 0.2868
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0193 0.2577 1
Brugia malayi Phosphoglycerate kinase 0.0064 0.0739 0.2867
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0193 0.2577 0.624
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0193 0.2577 1
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0338 0.0338
Leishmania major phosphoglycerate kinase B, cytosolic 0.0176 0.2328 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0193 0.2577 0.624
Echinococcus multilocularis Small ubiquitin modifier 2 0.0032 0.027 0.027
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.1924 0.328
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0705 0.2736
Giardia lamblia Phosphoglycerate kinase 0.0176 0.2328 0.5638
Giardia lamblia PHD finger protein 15 0.003 0.0247 0.0598
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0176 0.2328 0.5638
Echinococcus multilocularis microtubule associated protein 2 0.0712 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0064 0.0739 0.3173

Activities

Activity type Activity value Assay description Source Reference
Kd (ADMET) = 0.035 min-1 Deacylation rate constant(Kd slow) was determined by proflavin displacement assay ChEMBL. 2002457
Kd (ADMET) = 9 min-1 Deacylation rate constant(Kd fast) was determined by proflavin displacement assay ChEMBL. 2002457
Ratio (ADMET) = 257 kd ratio measured as the kd(fast)/kd(slow) values ChEMBL. 2002457

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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