Detailed information for compound 408104

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1281.31 | Formula: C68H72N4O21
  • H donors: 14 H acceptors: 14 LogP: 3.49 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](OCCOc2ccc(cc2)/C/2=C/3\C=CC(=N3)/C(=C\3/C=CC(=N3)/C(=c/3\[nH]/c(=C(\c4[nH]c2cc4)/c2ccc(cc2)OCCO[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)/cc3)/c2ccccc2)/c2ccc(cc2)OCCO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C68H72N4O21/c73-32-50-57(76)60(79)63(82)66(91-50)88-29-26-85-39-12-6-36(7-13-39)54-44-20-18-42(69-44)53(35-4-2-1-3-5-35)43-19-21-45(70-43)55(37-8-14-40(15-9-37)86-27-30-89-67-64(83)61(80)58(77)51(33-74)92-67)47-23-25-49(72-47)56(48-24-22-46(54)71-48)38-10-16-41(17-11-38)87-28-31-90-68-65(84)62(81)59(78)52(34-75)93-68/h1-25,50-52,57-69,71,73-84H,26-34H2/b53-42-,53-43-,54-44-,54-46-,55-45-,55-47-,56-48-,56-49-/t50-,51-,52-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1
  • InChiKey: BNBRUPKHANARGV-KXXIQCBSSA-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
Onchocerca volvulus 0.0219 0.0449 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1816 0.3914 1
Onchocerca volvulus 0.003 0.0041 0.0907
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0219 0.0449 0.2909
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0067 0.0121 0.0208
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0798 0.1706 0.1672
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1816 0.3914 1
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0219 0.0449 0.041
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0798 0.1706 0.1672
Leishmania major hypothetical protein, conserved 0.0067 0.0121 0.0208
Onchocerca volvulus 0.003 0.0041 0.0907
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0219 0.0449 0.2909
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0219 0.0449 0.2909
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0219 0.0449 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0798 0.1706 1
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.4623 1 0.5
Onchocerca volvulus 0.003 0.0041 0.0907
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.0678 0.1446 1
Onchocerca volvulus 0.003 0.0041 0.0907
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0219 0.0449 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0219 0.0449 0.2909
Entamoeba histolytica dual specificity protein phosphatase, putative 0.0678 0.1446 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0067 0.0121 0.0572
Onchocerca volvulus 0.003 0.0041 0.0907
Trypanosoma cruzi hypothetical protein, conserved 0.0067 0.0121 0.0208
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0798 0.1706 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0151 0.0303 0.5
Onchocerca volvulus 0.003 0.0041 0.0907
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0219 0.0449 0.041
Leishmania major malonyl-coa decarboxylase-like protein 0.1816 0.3914 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0219 0.0449 0.2909
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0067 0.0121 0.0572
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1816 0.3914 1
Trypanosoma cruzi hypothetical protein, conserved 0.0067 0.0121 0.0208
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0219 0.0449 0.2909
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0798 0.1706 1
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0219 0.0449 0.2909
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 4.1 G protein, putative homolog 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Onchocerca volvulus 0.003 0.0041 0.0907
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0219 0.0449 0.2909
Loa Loa (eye worm) hypothetical protein 0.4623 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Toxicity against human Y79 cells at 2 uM after 4 hrs in dark ChEMBL. 16610799
LD50 (functional) = 0.44 uM Survival of human HT29 cells at 2 uM irradiated with 514 nM light at the fluence of 5 J/cm2 after 4 hrs ChEMBL. 16610799
LD50 (functional) = 0.44 uM Survival of human HT29 cells at 2 uM irradiated with 514 nM light at the fluence of 5 J/cm2 after 4 hrs ChEMBL. 16610799
LD50 (functional) = 0.6 uM Survival of human Y79 cells at 2 uM irradiated with 514 nM light at the fluence of 1 J/cm2 after 4 hrs ChEMBL. 16610799
LD50 (functional) = 0.6 uM Survival of human Y79 cells at 2 uM irradiated with 514 nM light at the fluence of 1 J/cm2 after 4 hrs ChEMBL. 16610799
LD50 (functional) = 0.85 uM Survival of mouse B16 cells at 2 uM irradiated with 514 nM light at the fluence of 5 J/cm2 after 4 hrs ChEMBL. 16610799
LD50 (functional) = 0.85 uM Survival of mouse B16 cells at 2 uM irradiated with 514 nM light at the fluence of 5 J/cm2 after 4 hrs ChEMBL. 16610799
LogP (ADMET) = 0.78 Partition coefficient of the compound, log P ChEMBL. 16610799
Ratio (ADMET) = 1.6 Cellular uptake in human Y79 cells relative to unglycosylated TPP(p-DegOH)3 ChEMBL. 16610799
Ratio (ADMET) = 1.7 Cellular uptake in human HT29 cells relative to unglycosylated TPP(p-DegOH)3 ChEMBL. 16610799
Ratio (ADMET) = 1.8 Cellular uptake in mouse B16 cells relative to unglycosylated TPP(p-DegOH)3 ChEMBL. 16610799

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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