Detailed information for compound 2093495

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1900.78 | Formula: C75H125N3O52
  • H donors: 38 H acceptors: 35 LogP: -24.7 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](O[C@@H]2C(=C[C@@H]([C@@H]([C@H]2O)O)N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
  • InChi: 1S/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)41(95)35(22)89)38(92)51(105)68(114-16)125-62-26(11-83)118-71(54(108)45(62)99)123-59-20(8-80)5-23(36(90)42(59)96)77-32-17(2)115-69(52(106)39(32)93)126-63-27(12-84)119-72(55(109)46(63)100)124-60-21(9-81)6-24(37(91)43(60)97)78-33-18(3)116-70(53(107)40(33)94)127-64-28(13-85)120-74(56(110)47(64)101)129-66-30(15-87)122-75(58(112)49(66)103)130-65-29(14-86)121-73(57(111)48(65)102)128-61-25(10-82)117-67(113)50(104)44(61)98/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1
  • InChiKey: XYBSGFLFCZXVQH-RZZGVLQVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens amylase, alpha 2A (pancreatic) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis amylase, putative Get druggable targets OG5_128640 All targets in OG5_128640
Trichomonas vaginalis alpha-amylase, putative Get druggable targets OG5_128640 All targets in OG5_128640
Trichomonas vaginalis alpha-amylase, putative Get druggable targets OG5_128640 All targets in OG5_128640
Entamoeba histolytica alpha-amylase family protein Get druggable targets OG5_128640 All targets in OG5_128640
Trichomonas vaginalis amylase, putative Get druggable targets OG5_128640 All targets in OG5_128640
Entamoeba histolytica alpha-amylase family protein Get druggable targets OG5_128640 All targets in OG5_128640
Trichomonas vaginalis alpha-amylase, putative Get druggable targets OG5_128640 All targets in OG5_128640
Trichomonas vaginalis alpha-amylase, putative Get druggable targets OG5_128640 All targets in OG5_128640
Trichomonas vaginalis alpha-amylase, putative Get druggable targets OG5_128640 All targets in OG5_128640
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
Schistosoma mansoni cpg binding protein 0.0028 0.0253 0.0587
Schistosoma mansoni alpha-amylase 0.0028 0.0258 0.0599
Toxoplasma gondii hypothetical protein 0.091 1 1
Mycobacterium tuberculosis Trehalose synthase TreS 0.0028 0.0258 0.0076
Mycobacterium ulcerans trehalose synthase TreS 0.0028 0.0258 0.0076
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0117 0.0963
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0258 0.0872
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.044 0.1021
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0184 0.1518
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0184 0.1518
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0184 0.0605
Schistosoma mansoni hypothetical protein 0.0033 0.0314 0.0729
Loa Loa (eye worm) alpha amylase 0.0028 0.0258 0.213
Mycobacterium tuberculosis Probable glucanase GlgE 0.0028 0.0258 0.0076
Toxoplasma gondii glycosyltransferase 0.0115 0.1212 0.1047
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0314 0.2593
Schistosoma mansoni hypothetical protein 0.0015 0.0117 0.0271
Treponema pallidum polypeptide deformylase (def) 0.091 1 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0347 0.3783 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1212 1
Mycobacterium tuberculosis Maltooligosyltrehalose trehalohydrolase TreZ 0.0028 0.0258 0.0076
Echinococcus granulosus geminin 0.0166 0.1776 0.412
Echinococcus multilocularis neuropeptide receptor 0.0157 0.168 0.3899
Echinococcus multilocularis GPCR, family 2 0.0015 0.0117 0.0271
Schistosoma mansoni ap endonuclease 0.0022 0.0184 0.0427
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0115 0.1212 0.3935
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0023 0.0052
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0117 0.0963
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0527 0.0349
Schistosoma mansoni alpha-amylase 0.0028 0.0258 0.0599
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0115 0.1212 0.1047
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Trichomonas vaginalis alpha-amylase, putative 0.0258 0.2797 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0041 0.0096
Brugia malayi CXXC zinc finger family protein 0.0028 0.0253 0.2086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.044 0.1021
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0023 0.0052
Schistosoma mansoni neuropeptide receptor 0.0157 0.168 0.3899
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0184 0.0605
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0115 0.1212 0.1047
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.044 0.1021
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0115 0.1212 0.2813
Entamoeba histolytica hypothetical protein 0.0028 0.0258 0.0284
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0115 0.1212 1
Mycobacterium ulcerans maltooligosyltrehalose trehalohydrolase, TreZ 0.0028 0.0258 0.0076
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0253 0.2086
Trichomonas vaginalis amylase, putative 0.0028 0.0258 0.0872
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0028 0.0258 0.0284
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0117 0.0271
Schistosoma mansoni starch branching enzyme II 0.0115 0.1212 0.2813
Entamoeba histolytica alpha-amylase, putative 0.0028 0.0258 0.0284
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Trichomonas vaginalis alpha-amylase, putative 0.0258 0.2797 1
Echinococcus granulosus neuropeptide receptor 0.0157 0.168 0.3899
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0023 0.0052
Schistosoma mansoni alpha-amylase 0.0028 0.0258 0.0599
Echinococcus multilocularis geminin 0.0166 0.1776 0.412
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0023 0.0052
Plasmodium falciparum peptide deformylase 0.091 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0157 0.168 0.3899
Entamoeba histolytica alpha-amylase family protein 0.0258 0.2797 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0314 0.2593
Schistosoma mansoni hypothetical protein 0.0166 0.1776 0.412
Mycobacterium ulcerans glycosidase 0.0028 0.0258 0.0076
Schistosoma mansoni cpg binding protein 0.0029 0.027 0.0627
Trypanosoma cruzi Peptide deformylase 2, putative 0.0347 0.3783 1
Mycobacterium ulcerans maltooligosyltrehalose synthase TreX 0.0028 0.0258 0.0076
Entamoeba histolytica alpha-amylase family protein 0.0258 0.2797 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0117 0.0271
Mycobacterium tuberculosis Maltooligosyltrehalose synthase TreY 0.0028 0.0258 0.0076
Mycobacterium ulcerans glycogen branching protein 0.0115 0.1212 0.1047
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0041 0.0096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0485 0.3998
Trypanosoma brucei Polypeptide deformylase 1 0.0347 0.3783 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0117 0.0271
Trypanosoma cruzi Peptide deformylase 2, putative 0.0347 0.3783 1
Trichomonas vaginalis alpha-amylase, putative 0.0258 0.2797 1
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0028 0.0258 0.0076
Echinococcus granulosus GPCR family 2 0.0015 0.0117 0.0271
Mycobacterium ulcerans peptide deformylase 0.091 1 1
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0115 0.1212 0.3935
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.044 0.1021
Echinococcus multilocularis alpha glucosidase 0.0028 0.0258 0.0599
Schistosoma mansoni hypothetical protein 0.0015 0.0117 0.0271
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.044 0.1021
Schistosoma mansoni alpha-amylase 0.0028 0.0258 0.0599
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0115 0.1212 0.2813
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0041 0.034
Schistosoma mansoni cpg binding protein 0.0029 0.027 0.0627
Trichomonas vaginalis alpha-amylase, putative 0.0258 0.2797 1
Trichomonas vaginalis starch branching enzyme II, putative 0.0115 0.1212 0.4302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.044 0.1021
Entamoeba histolytica beta/alpha-amylase precursor, putative 0.0028 0.0258 0.0284
Trichomonas vaginalis amylase, putative 0.0258 0.2797 1
Loa Loa (eye worm) alpha amylase 0.0028 0.0258 0.213
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0028 0.0258 0.213
Schistosoma mansoni ap endonuclease 0.0022 0.0184 0.0427
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.0028 0.0258 0.0599
Trichomonas vaginalis alpha-amylase, putative 0.023 0.2485 0.8879
Mycobacterium ulcerans maltooligosyltrehalose synthase TreY 0.0028 0.0258 0.0076
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0115 0.1212 0.0979
Trypanosoma brucei Peptide deformylase 2 0.0347 0.3783 1
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0115 0.1212 1
Echinococcus multilocularis dnaJ subfamily B 0.0395 0.431 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.091 1 1
Schistosoma mansoni hypothetical protein 0.0028 0.0258 0.0599
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0596 0.1384
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0184 0.0427
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0184 0.0427
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.091 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0117 0.0963
Schistosoma mansoni hypothetical protein 0.0166 0.1776 0.412
Entamoeba histolytica alpha-amylase, putative 0.0028 0.0258 0.0284
Echinococcus granulosus dnaJ subfamily B 0.0395 0.431 1
Trichomonas vaginalis amylase, putative 0.0258 0.2797 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.091 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.044 0.3632
Schistosoma mansoni hypothetical protein 0.0015 0.0117 0.0271
Schistosoma mansoni hypothetical protein 0.0015 0.0117 0.0271
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0117 0.0963
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.044 0.1021
Plasmodium vivax peptide deformylase, putative 0.091 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0023 0.0052
Echinococcus granulosus cpg binding protein 0.0029 0.027 0.0627
Echinococcus multilocularis cpg binding protein 0.0029 0.027 0.0627
Entamoeba histolytica alpha-amylase family protein 0.0028 0.0258 0.0284
Trichomonas vaginalis amylase, putative 0.0115 0.1212 0.4302
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0115 0.1212 0.1047
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0028 0.0258 0.213
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0347 0.3783 1
Leishmania major polypeptide deformylase-like protein, putative 0.0347 0.3783 1
Trichomonas vaginalis alpha-amylase, putative 0.0028 0.0258 0.0872
Schistosoma mansoni hypothetical protein 0.0395 0.431 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.044 0.3632
Brugia malayi F/Y-rich N-terminus family protein 0.0008 0.004 0.033
Echinococcus granulosus alpha glucosidase 0.0028 0.0258 0.0599
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0028 0.0258 0.0076
Loa Loa (eye worm) hypothetical protein 0.0049 0.0485 0.3998
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.0028 0.0258 0.0599
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0485 0.3998
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0485 0.3998
Entamoeba histolytica alpha-amylase family protein 0.0028 0.0258 0.0284
Mycobacterium ulcerans trehalose synthase TreS 0.0028 0.0258 0.0076
Onchocerca volvulus 0.0028 0.0253 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0117 0.0271
Schistosoma mansoni alpha-amylase 0.0028 0.0258 0.0599

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.0143 uM Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed by protein addition measured every 5 mins by Dixon plot analysis ChEMBL. 26395057

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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