Detailed information for compound 1130128

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1108.87 | Formula: C47H51N8O18P3
  • H donors: 7 H acceptors: 12 LogP: 0.15 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)OCCCc1ccc2c3c1cccc3c1c3c2cccc3ccc1
  • InChi: 1S/C47H51N8O18P3/c48-38-14-15-54(47(57)53-38)39-18-33(72-75(61,62)66-21-36-32(71-74(58,59)60)17-40(69-36)55-24-52-44-45(49)50-23-51-46(44)55)37(68-39)22-67-76(63,64)73-34-19-41(70-35(34)20-56)65-16-4-7-25-12-13-31-29-10-2-6-26-5-1-9-28(42(26)29)30-11-3-8-27(25)43(30)31/h1-3,5-6,8-15,23-24,32-37,39-41,56H,4,7,16-22H2,(H,61,62)(H,63,64)(H2,48,53,57)(H2,49,50,51)(H2,58,59,60)/t32-,33-,34-,35+,36+,37+,39+,40+,41+/m0/s1
  • InChiKey: JSJTVBVGKKOYHQ-SWLJZSGNSA-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
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 0.0085 0.2758 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1375 0.1966
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0666 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0356 0.0508
Schistosoma mansoni alpha-glucosidase 0.0139 0.5357 0.7642
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0666 0.0953
Schistosoma mansoni hypothetical protein 0.0172 0.6993 1
Entamoeba histolytica aspartyl aminopeptidase, putative 0.0085 0.2758 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0666 0.2268
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.6447 0.9219
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0085 0.2758 0.2491
Schistosoma mansoni alpha-glucosidase 0.0139 0.5357 0.7642
Onchocerca volvulus 0.0093 0.3146 0.311
Plasmodium vivax M18 aspartyl aminopeptidase, putative 0.0085 0.2758 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.1375 0.1543
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0356 0.0353
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0559 0.0211
Mycobacterium tuberculosis Probable aminopeptidase PepC 0.0085 0.2758 1
Entamoeba histolytica aminopeptidase, putative 0.0085 0.2758 1
Brugia malayi Aspartyl aminopeptidase 0.0085 0.2758 0.3159
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.8618 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1375 0.5
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0085 0.2758 1
Schistosoma mansoni hypothetical protein 0.0172 0.6993 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1375 0.5
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0559 0.0211
Plasmodium falciparum M18 aspartyl aminopeptidase 0.0085 0.2758 1
Loa Loa (eye worm) acetyltransferase 0.0143 0.5583 0.6456
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.6447 0.9213
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.1189 0.1327
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.5583 0.7968
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0085 0.2758 0.2491
Brugia malayi Pre-SET motif family protein 0.0206 0.8618 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.6447 0.9213
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0666 0.0322
Echinococcus granulosus geminin 0.0172 0.6993 1
Trichomonas vaginalis hypothetical protein 0.004 0.0559 0.0211
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0053 0.0075
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.6447 0.7465
Trypanosoma cruzi aspartyl aminopeptidase, putative 0.0085 0.2758 1
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.004 0.0559 0.0211
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0356 0.4934
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0085 0.2758 1
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 0.0085 0.2758 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.5583 0.7968
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1375 0.1905
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0666 0.0322
Loa Loa (eye worm) aspartyl aminopeptidase 0.0085 0.2758 0.3159
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.004 0.0559 0.0211
Trichomonas vaginalis set domain proteins, putative 0.0234 1 1
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC 0.0085 0.2758 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0356 0.0353
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0666 1
Echinococcus multilocularis aspartyl aminopeptidase 0.0085 0.2758 0.3898
Loa Loa (eye worm) hypothetical protein 0.0085 0.2758 0.3159
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0085 0.2758 0.2491
Echinococcus granulosus aspartyl aminopeptidase 0.0085 0.2758 0.3944
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0085 0.2758 0.3898
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0496 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.1375 0.1905
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0356 0.0436
Loa Loa (eye worm) hypothetical protein 0.0085 0.2758 0.3159
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.6447 0.7465
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.5387 0.7704
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.1375 0.4242
Schistosoma mansoni alpha glucosidase 0.0036 0.0356 0.0436
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.5583 0.6456
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0496 0.0584
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.004 0.0559 0.0211
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0085 0.2758 0.3898
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0559 0.0211
Echinococcus multilocularis geminin 0.0172 0.6993 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 uM Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr ChEMBL. 19796851

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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