Detailed information for compound 459938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.474 | Formula: C21H31NO6
  • H donors: 2 H acceptors: 4 LogP: 5.09 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCC(=O)c1c(O)cc(oc1=O)CCC/C=C/NC(=O)OC
  • InChi: 1S/C21H31NO6/c1-3-4-5-6-7-10-13-17(23)19-18(24)15-16(28-20(19)25)12-9-8-11-14-22-21(26)27-2/h11,14-15,24H,3-10,12-13H2,1-2H3,(H,22,26)/b14-11+
  • InChiKey: VFZWMPPIKDAWNO-SDNWHVSQSA-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
Loa Loa (eye worm) hypothetical protein 0.0035 0.0697 0.0697
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0078 0.23 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.2031 0.33
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.134 0.2177
Loa Loa (eye worm) hypothetical protein 0.0029 0.0474 0.0474
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1141 0.1855
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.134 0.3355
Echinococcus granulosus lamin 0.0029 0.0474 0.0771
Schistosoma mansoni hypothetical protein 0.0078 0.23 0.3738
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.2031 0.8135
Echinococcus multilocularis lamin dm0 0.0029 0.0474 0.0771
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.134 0.3355
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1141 0.1855
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.134 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0855 0.139
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0078 0.23 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.134 0.3355
Echinococcus multilocularis beta galactosidase 0.0094 0.2912 0.4732
Brugia malayi MAP kinase sur-1 0.0052 0.134 0.6599
Schistosoma mansoni ap endonuclease 0.0039 0.0855 0.139
Echinococcus granulosus intermediate filament protein 0.0029 0.0474 0.0771
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1141 0.1855
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.134 0.2177
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0855 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.077 0.125
Loa Loa (eye worm) hypothetical protein 0.0094 0.2912 0.2912
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0078 0.23 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1141 0.5621
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.2031 0.8239
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.2031 0.33
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.134 0.3355
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0855 0.139
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0855 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1141 0.1855
Schistosoma mansoni hypothetical protein 0.0035 0.0697 0.1133
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.134 0.3355
Echinococcus multilocularis lamin 0.0029 0.0474 0.0771
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0078 0.23 1
Entamoeba histolytica hypothetical protein, conserved 0.0078 0.23 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0855 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1298 0.1298
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0474 0.0474
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0855 0.5
Echinococcus multilocularis geminin 0.0181 0.6154 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.134 0.3355
Echinococcus multilocularis musashi 0.0029 0.0474 0.0771
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.134 0.3355
Schistosoma mansoni beta-galactosidase 0.0094 0.2912 0.4732
Loa Loa (eye worm) hypothetical protein 0.0028 0.0455 0.0455
Schistosoma mansoni hypothetical protein 0.0181 0.6154 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.2031 0.33
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.134 0.3355
Brugia malayi hypothetical protein 0.0037 0.077 0.379
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1298 0.6392
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0855 0.4211
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.134 0.2177
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0855 0.0559
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.2031 0.8135
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1298 0.6392
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0855 0.0855
Onchocerca volvulus 0.0029 0.0474 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0855 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.134 0.3355
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1141 0.1855
Echinococcus granulosus beta galactosidase 0.0094 0.2912 0.4732
Loa Loa (eye worm) hypothetical protein 0.0051 0.1298 0.1298
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0078 0.23 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.2031 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0078 0.23 0.3738
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0922 0.1499
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.077 0.125
Brugia malayi intermediate filament protein 0.0029 0.0474 0.2335
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0078 0.23 1
Schistosoma mansoni hypothetical protein 0.0037 0.077 0.125
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0855 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0697 0.3433
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.134 0.3355
Schistosoma mansoni ap endonuclease 0.0039 0.0855 0.139
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0474 0.0474
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1141 0.1141
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.134 0.2177
Echinococcus granulosus lamin dm0 0.0029 0.0474 0.0771
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.077 0.125
Giardia lamblia Rrm3p helicase 0.0078 0.23 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.2031 0.8135
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.134 0.3355
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.23 1
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.134 0.2177
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0922 0.1499
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1141 0.1855
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.134 0.134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1141 0.1855
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0078 0.23 1
Schistosoma mansoni hypothetical protein 0.0181 0.6154 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.2031 0.8135
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.134 0.3355
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0474 0.2335
Schistosoma mansoni intermediate filament proteins 0.0029 0.0474 0.0771
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0078 0.23 0.3738
Schistosoma mansoni lamin 0.0029 0.0474 0.0771
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.2031 0.2031
Onchocerca volvulus 0.0029 0.0474 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0078 0.23 1
Echinococcus granulosus geminin 0.0181 0.6154 1
Trypanosoma brucei protein kinase, putative 0.0052 0.134 0.3355
Schistosoma mansoni lamin 0.0029 0.0474 0.0771

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Cytotoxicity against human CEM-SS cells upto 40 uM after 3 days ChEMBL. 17980587
Inhibition (binding) < 20 % Inhibition of Escherichia coli DNA-dependent RNA polymerase at 10 uM by nucleotide coupled NADPH/pyrophosphate release assay ChEMBL. 17980587
MIC (functional) > 64 ug ml-1 Antibacterial activity against ChEMBL. 17980587
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli Tol C mutant ChEMBL. 17980587
MIC (functional) > 64 ug ml-1 Antibacterial activity against Staphylococcus aureus ChEMBL. 17980587
MIC (functional) > 64 ug ml-1 Antibacterial activity against ChEMBL. 17980587
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli Tol C mutant ChEMBL. 17980587

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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