Detailed information for compound 1002425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 983.045 | Formula: C41H62N18O11
  • H donors: 17 H acceptors: 12 LogP: -7.41 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1[nH]cnc1)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)[C@H](O)C)CCCNC(=N)N
  • InChi: 1S/C41H62N18O11/c1-21(60)34(59-32(63)18-52-35(66)26(8-4-10-48-40(43)44)55-31(62)17-51-30(61)14-42)39(70)56-27(9-5-11-49-41(45)46)37(68)57-28(12-22-15-50-25-7-3-2-6-24(22)25)38(69)58-29(13-23-16-47-20-54-23)36(67)53-19-33(64)65/h2-3,6-7,15-16,20-21,26-29,34,50,60H,4-5,8-14,17-19,42H2,1H3,(H,47,54)(H,51,61)(H,52,66)(H,53,67)(H,55,62)(H,56,70)(H,57,68)(H,58,69)(H,59,63)(H,64,65)(H4,43,44,48)(H4,45,46,49)/t21-,26+,27+,28+,29+,34+/m1/s1
  • InChiKey: QYYDWNIOXBKOBZ-SXHVBRRNSA-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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Loa Loa (eye worm) heterochromatin protein 1 0.0075 0.0131 0.0131
Toxoplasma gondii aminopeptidase N protein 0.0064 0.0035 1
Brugia malayi hypothetical protein 0.0554 0.4314 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0064 0.0035 0.0035
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0064 0.0035 0.5
Echinococcus granulosus aminopeptidase N 0.0064 0.0035 0.0035
Loa Loa (eye worm) leukotriene A4 hydrolase 0.1206 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0073 0.011 0.011
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0064 0.0035 0.0035
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.107 0.2205
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0064 0.0035 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0602 0.4728 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0123 0.0551 0.0551
Loa Loa (eye worm) jmjC domain-containing protein 0.0124 0.0558 0.0558
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0372 0.0372
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.1206 1 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0064 0.0035 0.0035
Trypanosoma cruzi Aminopeptidase M1, putative 0.0064 0.0035 0.5
Trichomonas vaginalis chromobox protein, putative 0.0075 0.0131 0.0205
Trichomonas vaginalis chromobox protein, putative 0.0075 0.0131 0.0205
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0064 0.0035 0.0035
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0064 0.0035 0.5
Echinococcus granulosus jun protein 0.0088 0.0241 0.0241
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0064 0.0035 1
Echinococcus multilocularis chromobox protein 1 0.0075 0.0131 0.0131
Schistosoma mansoni chromobox protein 0.0075 0.0131 0.0131
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0278 0.1905 0.4416
Onchocerca volvulus 0.0064 0.0035 0.0329
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0088 0.0241 0.0241
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0294 0.2042 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.0374 0.0374
Toxoplasma gondii aminopeptidase n, putative 0.0064 0.0035 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0064 0.0035 1
Toxoplasma gondii aminopeptidase N, putative 0.0064 0.0035 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.1206 1 1
Loa Loa (eye worm) aminopeptidase N 0.0064 0.0035 0.0035
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0064 0.0035 0.5
Echinococcus multilocularis aminopeptidase N 0.0064 0.0035 0.0035
Schistosoma mansoni chromobox protein 0.0075 0.0131 0.0131
Echinococcus granulosus chromobox protein 1 0.0075 0.0131 0.0131
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.107 0.2205
Echinococcus multilocularis chromobox protein 1 0.0075 0.0131 0.0131
Brugia malayi hypothetical protein 0.0069 0.0077 0.0178
Schistosoma mansoni hypothetical protein 0.0166 0.0927 0.0927
Loa Loa (eye worm) hypothetical protein 0.0103 0.0372 0.0372
Schistosoma mansoni aminopeptidase A (M01 family) 0.0064 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.007 0.0088 0.0088
Trichomonas vaginalis glucosylceramidase, putative 0.0278 0.1905 0.3985
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0088 0.0241 0.0241
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0197 0.1192 0.1192
Brugia malayi Heterochromatin protein 1 0.0075 0.0131 0.0305
Trypanosoma brucei Aminopeptidase M1, putative 0.0064 0.0035 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0064 0.0035 1
Trichomonas vaginalis glucosylceramidase, putative 0.0192 0.1156 0.2388
Loa Loa (eye worm) TATA binding protein associated factor 0.0064 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0064 0.0035 0.0035
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0294 0.2042 0.5
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0064 0.0035 0.5
Schistosoma mansoni lipoxygenase 0.0123 0.0551 0.0551
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0064 0.0035 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.011 0.011
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.107 0.2205
Onchocerca volvulus Glucosylceramidase homolog 0.0183 0.107 1
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.107 0.2205
Echinococcus multilocularis jumonji domain containing protein 0.0084 0.0205 0.0205
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0372 0.0862
Onchocerca volvulus 0.0064 0.0035 0.0329
Loa Loa (eye worm) hypothetical protein 0.0085 0.022 0.022
Schistosoma mansoni lipoxygenase 0.0086 0.0227 0.0227
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.107 0.2205
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Brugia malayi jmjC domain containing protein 0.0197 0.1192 0.2763
Echinococcus multilocularis jun protein 0.0088 0.0241 0.0241
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Trypanosoma cruzi aminopeptidase, putative 0.0064 0.0035 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0064 0.0035 1
Trichomonas vaginalis glucosylceramidase, putative 0.0278 0.1905 0.3985
Trichomonas vaginalis glucosylceramidase, putative 0.0278 0.1905 0.3985
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.107 0.2205
Echinococcus granulosus jumonji domain containing protein 0.0084 0.0205 0.0205
Brugia malayi hypothetical protein 0.0064 0.0035 0.0082
Giardia lamblia Fructose-bisphosphate aldolase 0.0602 0.4728 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0064 0.0035 0.0035
Schistosoma mansoni hypothetical protein 0.0166 0.0927 0.0927
Trichomonas vaginalis glucosylceramidase, putative 0.0183 0.107 0.2205
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0123 0.0551 0.0551
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0064 0.0035 0.5
Echinococcus granulosus chromobox protein 1 0.0075 0.0131 0.0131
Onchocerca volvulus 0.0064 0.0035 0.0329
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0064 0.0035 0.5
Schistosoma mansoni hypothetical protein 0.007 0.0088 0.0088
Trichomonas vaginalis glucosylceramidase, putative 0.0278 0.1905 0.3985
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0197 0.1192 0.1192
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0278 0.1905 0.1905
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0064 0.0035 0.5
Schistosoma mansoni jun-related protein 0.0071 0.0098 0.0098
Brugia malayi hypothetical protein 0.0064 0.0035 0.0082
Schistosoma mansoni jumonji domain containing protein 0.0156 0.0839 0.0839
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0294 0.2042 1
Brugia malayi bZIP transcription factor family protein 0.0088 0.0241 0.0559
Brugia malayi Peptidase family M1 containing protein 0.0064 0.0035 0.0082
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.011 0.011
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0064 0.0035 0.0035
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0088 0.0205
Trichomonas vaginalis glucosylceramidase, putative 0.0192 0.1156 0.2388
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0602 0.4728 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0602 0.4728 1
Trypanosoma brucei aminopeptidase, putative 0.0064 0.0035 0.5
Brugia malayi TATA binding protein associated factor 0.0064 0.0035 0.0082
Echinococcus granulosus geminin 0.0166 0.0927 0.0927
Trichomonas vaginalis glucosylceramidase, putative 0.0278 0.1905 0.3985
Trichomonas vaginalis glucosylceramidase, putative 0.0278 0.1905 0.3985
Brugia malayi Peptidase family M1 containing protein 0.0064 0.0035 0.0082
Brugia malayi Peptidase family M1 containing protein 0.0064 0.0035 0.0082
Brugia malayi jmjC domain containing protein 0.0073 0.011 0.0255
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Trypanosoma cruzi aminopeptidase, putative 0.0064 0.0035 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.0098 0.0098
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0372 0.0862
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0602 0.4728 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0064 0.0035 0.5
Onchocerca volvulus 0.0069 0.0077 0.0719
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.011 0.011
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0064 0.0035 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0064 0.0035 0.0035
Echinococcus multilocularis geminin 0.0166 0.0927 0.0927
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0064 0.0035 0.0035

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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