Detailed information for compound 1768064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 821.782 | Formula: C36H47N5O17
  • H donors: 11 H acceptors: 14 LogP: -4.25 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: CON(C1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)OC(C(=O)O)C)O)CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O
  • InChi: 1S/C36H47N5O17/c1-11-14-7-8-15(39-17(44)9-41(56-6)34-23(38-13(3)43)30(57-12(2)35(53)54)26(46)16(10-42)58-34)25(45)19(14)27(47)20-18(11)28(48)22-24(40(4)5)29(49)21(33(37)52)32(51)36(22,55)31(20)50/h7-8,11-12,16,18,22-24,26,28,30,34,42,45-46,48-50,55H,9-10H2,1-6H3,(H2,37,52)(H,38,43)(H,39,44)(H,53,54)/t11-,12?,16+,18+,22+,23+,24-,26+,28-,30+,34?,36-/m0/s1
  • InChiKey: ASQTXDXTJQOMGF-BMSKDBONSA-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
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.1035 0.2179
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0042 0.0297 0.0333
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.1035 0.1035
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0291 0.0319
Trypanosoma brucei phosphoglycerate kinase 0.017 0.4232 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0359 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.006 0.0841 0.1727
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1008 0.104
Brugia malayi polk-prov protein 0.0043 0.0331 0.0331
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.4698 0.4847
Schistosoma mansoni chromobox protein 0.0069 0.1134 0.117
Echinococcus granulosus geminin 0.0349 0.9692 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.017 0.4232 1
Trypanosoma brucei phosphoglycerate kinase, putative 0.0063 0.0927 0.1937
Schistosoma mansoni ap endonuclease 0.0038 0.018 0.0186
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1008 0.104
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2345 0.5383
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.018 0.0115
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1454 0.3176
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1008 0.104
Brugia malayi TAR-binding protein 0.0065 0.1008 0.1008
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0925 0.1877
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2345 0.5383
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0145 0.0149
Trypanosoma brucei DNA polymerase IV, putative 0.008 0.1454 0.3223
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.018 0.0087
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0161 0.0166
Loa Loa (eye worm) hypothetical protein 0.0043 0.0331 0.0331
Entamoeba histolytica phosphoglycerate kinase, putative 0.017 0.4232 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.4698 0.4847
Schistosoma mansoni alpha-glucosidase 0.0146 0.3476 0.3586
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.4698 0.4847
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0186 0.4698 0.4698
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2345 0.5365
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1454 0.3176
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0063 0.0927 0.1881
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.0927 0.1881
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0186 0.4698 0.4698
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.0927 0.1881
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0925 0.1839
Schistosoma mansoni terminal deoxycytidyl transferase 0.0053 0.0638 0.0659
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2345 0.2345
Toxoplasma gondii exonuclease III APE 0.0038 0.018 0.0047
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.1035 0.1068
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1134 0.239
Brugia malayi 6-phosphofructokinase 0.0109 0.2345 0.2345
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0335 0.0494
Trypanosoma cruzi DNA polymerase eta, putative 0.0079 0.142 0.3092
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.2345 0.5365
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.02 0.0097
Trypanosoma brucei DNA polymerase IV, putative 0.008 0.1454 0.3223
Brugia malayi RNA binding protein 0.0065 0.1008 0.1008
Brugia malayi ImpB/MucB/SamB family protein 0.0079 0.142 0.142
Trichomonas vaginalis DNA polymerase eta, putative 0.008 0.1454 0.3176
Echinococcus multilocularis chromobox protein 1 0.0069 0.1134 0.117
Mycobacterium ulcerans 6-phosphofructokinase 0.0109 0.2345 0.5343
Trypanosoma brucei phosphoglycerate kinase 0.0063 0.0927 0.1937
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.4698 0.4847
Leishmania major ATP-dependent phosphofructokinase 0.0109 0.2345 0.5365
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.02 0.0097
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.214 0.214
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.4198 0.4198
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1134 0.1134
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.4198 0.4332
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1454 0.3176
Trypanosoma brucei DNA polymerase IV, putative 0.0073 0.1252 0.273
Schistosoma mansoni phosphoglycerate kinase 0.017 0.4232 0.4367
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.017 0.4232 1
Trypanosoma brucei DNA polymerase eta, putative 0.0079 0.142 0.314
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0182 0.0188
Schistosoma mansoni ap endonuclease 0.0038 0.018 0.0186
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.4198 0.4332
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0291 0.0319
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0161 0.0161
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.006 0.0841 0.1669
Trypanosoma brucei glucosidase, putative 0.0038 0.0161 0.0069
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0161 0.0161
Leishmania major DNA polymerase eta, putative 0.0042 0.0297 0.0333
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Schistosoma mansoni hypothetical protein 0.0349 0.9692 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.017 0.4232 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1008 0.104
Loa Loa (eye worm) hypothetical protein 0.0039 0.02 0.02
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0925 0.1839
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1008 0.104
Echinococcus multilocularis 6 phosphofructokinase 0.0109 0.2345 0.242
Onchocerca volvulus 0.0098 0.2011 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0331 0.0484
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0053 0.0638 0.0659
Entamoeba histolytica phosphofructokinase, putative 0.0109 0.2345 0.5383
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.0927 0.1881
Echinococcus multilocularis chromobox protein 1 0.0069 0.1134 0.117
Toxoplasma gondii phosphoglycerate kinase PGKII 0.017 0.4232 1
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0053 0.0638 0.0638
Trypanosoma brucei unspecified product 0.0073 0.1252 0.273
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1035 0.2147
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.018 0.0047
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.017 0.4232 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.008 0.1454 0.3176
Entamoeba histolytica deoxycytidyl transferase, putative 0.0053 0.0638 0.1208
Mycobacterium tuberculosis Conserved hypothetical protein 0.0053 0.0638 0.1131
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.214 0.214
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0925 0.0954
Brugia malayi Phosphoglycerate kinase 0.017 0.4232 0.4232
Brugia malayi hypothetical protein 0.0037 0.0145 0.0145
Brugia malayi chromobox protein homolog 3 0.0039 0.02 0.02
Leishmania major phosphoglycerate kinase C, glycosomal 0.017 0.4232 1
Loa Loa (eye worm) phosphofructokinase 0.0109 0.2345 0.2345
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0161 0.004
Plasmodium vivax phosphoglycerate kinase, putative 0.017 0.4232 1
Trypanosoma brucei phosphoglycerate kinase 0.017 0.4232 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0925 0.0954
Echinococcus granulosus dna polymerase eta 0.0079 0.142 0.1465
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0053 0.0638 0.0659
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0161 0.004
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.017 0.4232 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.4198 0.4198
Loa Loa (eye worm) 6-phosphofructokinase 0.0109 0.2345 0.2345
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0182 0.0188
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2345 0.5365
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1134 0.239
Treponema pallidum phosphoglycerate kinase 0.017 0.4232 1
Mycobacterium ulcerans DNA polymerase IV 0.008 0.1454 0.3144
Echinococcus multilocularis dna polymerase kappa 0.008 0.1454 0.15
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0335 0.0494
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0925 0.0954
Schistosoma mansoni chromobox protein 0.0069 0.1134 0.117
Echinococcus granulosus chromobox protein 1 0.0069 0.1134 0.117
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0925 0.1839
Giardia lamblia DINP protein human, muc B family 0.006 0.0841 0.163
Brugia malayi Heterochromatin protein 1 0.0069 0.1134 0.1134
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1008 0.104
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0109 0.2345 0.5397
Loa Loa (eye worm) hypothetical protein 0.0102 0.214 0.214
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.4198 0.4332
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.018 0.0047
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1035 0.2202
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0145 0.0149
Leishmania major phosphoglycerate kinase B, cytosolic 0.017 0.4232 1
Echinococcus granulosus 6 phosphofructokinase 0.0109 0.2345 0.242
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0925 0.1839
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.018 0.0186
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.4698 0.4847
Brugia malayi ImpB/MucB/SamB family protein 0.0053 0.0638 0.0638
Schistosoma mansoni alpha glucosidase 0.0038 0.0161 0.0166
Schistosoma mansoni phosphoglycerate kinase 0.017 0.4232 0.4367
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0161 0.0166
Leishmania major DNA polymerase eta, putative 0.0079 0.142 0.3092
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.018 0.0047
Loa Loa (eye worm) transcription factor SMAD2 0.0359 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0925 0.1877
Plasmodium falciparum phosphoglycerate kinase 0.017 0.4232 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.017 0.4232 1
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2345 0.5365
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0145 0.0149
Echinococcus multilocularis phosphoglycerate kinase 1 0.017 0.4232 0.4367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.4698 0.4847
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2345 0.242
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.214 0.214
Echinococcus granulosus chromobox protein 1 0.0069 0.1134 0.117
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0291 0.05
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1008 0.1008
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1149 0.1149
Trypanosoma cruzi phosphoglycerate kinase, putative 0.017 0.4232 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.1035 0.1035
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0109 0.2345 0.5343
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.1035 0.1068
Schistosoma mansoni hypothetical protein 0.0037 0.0145 0.0149
Echinococcus granulosus dna polymerase kappa 0.008 0.1454 0.15
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0109 0.2345 0.5343
Loa Loa (eye worm) RNA binding protein 0.0065 0.1008 0.1008
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0335 0.0494
Schistosoma mansoni 6-phosphofructokinase 0.0109 0.2345 0.242
Giardia lamblia Phosphoglycerate kinase 0.017 0.4232 1
Echinococcus multilocularis geminin 0.0349 0.9692 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.4698 0.4847
Loa Loa (eye worm) hypothetical protein 0.007 0.1149 0.1149
Mycobacterium ulcerans phosphoglycerate kinase 0.017 0.4232 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.018 0.018
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.018 0.0186
Loa Loa (eye worm) hypothetical protein 0.017 0.4232 0.4232
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0053 0.0638 0.0659
Echinococcus multilocularis dna polymerase eta 0.0079 0.142 0.1465
Loa Loa (eye worm) hypothetical protein 0.0079 0.142 0.142
Mycobacterium ulcerans DNA polymerase IV 0.008 0.1454 0.3144
Trypanosoma cruzi DNA polymerase kappa, putative 0.008 0.1454 0.3176
Schistosoma mansoni hypothetical protein 0.0349 0.9692 1
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Echinococcus granulosus tar DNA binding protein 0.0065 0.1008 0.104
Brugia malayi phosphofructokinase 0.0109 0.2345 0.2345
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1035 0.2147
Schistosoma mansoni alpha-glucosidase 0.0146 0.3476 0.3586
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Echinococcus granulosus phosphoglycerate kinase 1 0.017 0.4232 0.4367
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0925 0.0954
Schistosoma mansoni hypothetical protein 0.007 0.1149 0.1186
Chlamydia trachomatis phosphoglycerate kinase 0.017 0.4232 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.0927 0.1881
Brugia malayi 6-phosphofructokinase 0.0109 0.2345 0.2345
Brugia malayi Phosphoglycerate kinase 0.0063 0.0927 0.0927
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.018 0.018
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0331 0.0484
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.018 0.0047
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.1035 0.2147
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.1035 0.1068
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1008 0.1008
Trichomonas vaginalis phosphoglycerate kinase, putative 0.017 0.4232 1
Leishmania major DNA polymerase kappa, putative 0.006 0.0841 0.1669
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.0927 0.1881
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1008 0.1008
Trypanosoma cruzi DNA polymerase eta, putative 0.0042 0.0297 0.0333
Trichomonas vaginalis phosphofructokinase, putative 0.0109 0.2345 0.5365
Trypanosoma brucei DNA polymerase kappa, putative 0.008 0.1454 0.3223
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.018 0.0047
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.006 0.0841 0.163
Schistosoma mansoni DNA polymerase eta 0.0079 0.142 0.1465

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 104.4 % Cytotoxicity against human IMR90 cells assessed as cell viability at 10 uM after 2 days by Alamar Blue assay relative to control ChEMBL. 23987662
MIC (functional) = 32 ug ml-1 Antibacterial activity against tetracycline-resistant Escherichia coli 1-849 assessed as growth inhibition ChEMBL. 23987662

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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