Detailed information for compound 1776049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1024.11 | Formula: C20H27BN10Na5O21P5
  • H donors: 10 H acceptors: 19 LogP: -8.92 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])[O-])[O-])[BH3-].[Na+].[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C20H31BN10O21P5.5Na/c21-53(36,45-1-7-11(32)13(34)19(47-7)30-5-28-9-15(22)24-3-26-17(9)30)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(33)14(35)20(48-8)31-6-29-10-16(23)25-4-27-18(10)31;;;;;/h3-8,11-14,19-20,32-35H,1-2H2,21H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,22,24,26)(H2,23,25,27);;;;;/q-1;5*+1/p-4/t7-,8-,11-,12-,13-,14-,19-,20-,53?;;;;;/m1...../s1
  • InChiKey: LPXCRBIWZQIFQP-MFYNMRAMSA-J  


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 phosphatidylinositol kinase related protein, putative 0.0021 0.0597 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1736 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.176 1
Schistosoma mansoni tyrosine kinase 0.0012 0.0194 0.0194
Echinococcus multilocularis tyrosine protein kinase HCK 0.0037 0.1343 0.7735
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Onchocerca volvulus 0.0008 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Onchocerca volvulus 0.0008 0 0.5
Echinococcus multilocularis growth factor receptor bound protein 2 0.0008 0.0032 0.0186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Toxoplasma gondii target of rapamycin (TOR), putative 0.0021 0.0596 0.4987
Schistosoma mansoni fkbp-rapamycin associated protein 0.0012 0.0178 0.0178
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0021 0.0596 0.4987
Entamoeba histolytica protein kinase, putative 0.0037 0.1343 1
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0032 0.0032
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0032 0.0032
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0032 0.0032
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0021 0.0596 0.0596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Brugia malayi Sex muscle abnormal protein 5 0.0008 0.0032 0.0032
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0597 0.541
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.1542 0.8765
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.1736 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0021 0.0596 0.0596
Echinococcus granulosus NCK adaptor protein 0.0008 0.0032 0.0183
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0008 0.0032 0.0032
Brugia malayi FAT domain containing protein 0.0009 0.0056 0.0056
Echinococcus granulosus c src tyrosine kinase 0.0012 0.0194 0.1103
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0021 0.0596 0.3385
Loa Loa (eye worm) hypothetical protein 0.0013 0.024 0.024
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0021 0.0596 0.5386
Schistosoma mansoni nck2/grb4 0.0008 0.0032 0.0032
Brugia malayi SRC-1 0.0045 0.1736 0.1736
Echinococcus multilocularis c src tyrosine kinase 0.0012 0.0194 0.1118
Loa Loa (eye worm) NEK/NEK6 protein kinase 0.0222 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.1736 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0012 0.0194 0.1103
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0769 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0021 0.0596 0.0596
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0021 0.0596 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0178 0.1365
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1736 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0769 0.0769
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.1736 0.9869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0178 0.1365
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0021 0.0596 0.4987
Loa Loa (eye worm) hypothetical protein 0.0012 0.0178 0.0178
Echinococcus granulosus tyrosine protein kinase HCK 0.0037 0.1343 0.7634
Echinococcus granulosus tyrosine kinase 0.0041 0.1542 0.8765
Loa Loa (eye worm) TK protein kinase 0.0041 0.1542 0.1542
Echinococcus granulosus serine protein kinase ATM 0.0028 0.0953 0.5415
Onchocerca volvulus 0.0008 0 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.1736 1
Schistosoma mansoni tyrosine kinase 0.0012 0.0194 0.0194
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0021 0.0596 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.024 0.2052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Echinococcus multilocularis serine protein kinase ATM 0.0028 0.0953 0.5488
Schistosoma mansoni adapter molecule crk 0.0008 0.0032 0.0032
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0021 0.0596 0.5386
Onchocerca volvulus 0.0008 0 0.5
Giardia lamblia GTOR 0.0021 0.0596 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0028 0.0953 0.0953
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0032 0.0032
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0012 0.0194 0.0194
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0178 0.1365
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.1736 0.9869
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0009 0.0056 0.0319
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0012 0.0178 0.0178
Echinococcus multilocularis NCK adaptor protein 0.0008 0.0032 0.0186
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0021 0.0596 0.4434
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0021 0.0596 0.0596
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0028 0.0953 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.1736 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.138 0.7845
Schistosoma mansoni serine/threonine protein kinase 0.0222 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Toxoplasma gondii FATC domain-containing protein 0.0028 0.0953 1
Schistosoma mansoni tyrosine kinase 0.0045 0.1736 0.1736
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0012 0.0194 0.1118
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0021 0.0596 0.4987
Loa Loa (eye worm) hypothetical protein 0.0008 0.0032 0.0032
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0028 0.0953 0.0953
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0178 0.1365
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1542 0.8882
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0021 0.0596 0.343
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Schistosoma mansoni tyrosine kinase 0.0045 0.1736 0.1736
Brugia malayi protein-tyrosine kinase 0.0041 0.1542 0.1542
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0012 0.0178 0.1028
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.1542 0.8765
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.1736 1
Loa Loa (eye worm) SRC-1 0.0045 0.1736 0.1736
Loa Loa (eye worm) hypothetical protein 0.0009 0.0056 0.0056
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.1736 1
Loa Loa (eye worm) TK protein kinase 0.0037 0.1343 0.1343
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1736 0.9869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0178 0.1365
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1736 0.9869
Chlamydia trachomatis serine/threonine protein kinase 0.0222 1 0.5
Schistosoma mansoni hypothetical protein 0.0009 0.0056 0.0056
Onchocerca volvulus 0.0008 0 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.1736 0.9869
Echinococcus granulosus growth factor receptor bound protein 2 0.0008 0.0032 0.0183
Entamoeba histolytica hypothetical protein 0.0028 0.0953 0.7094
Loa Loa (eye worm) phosphatidylinositol 3 0.0021 0.0596 0.0596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0009 0.0056 0.0323
Entamoeba histolytica protein kinase rad3, putative 0.0012 0.0178 0.1329
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0178 0.1365
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0021 0.0596 0.5386
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0021 0.0596 0.343
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0021 0.0596 0.3385
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.1736 0.9869
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0021 0.0596 0.4987
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0021 0.0596 0.4434
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0012 0.0178 0.1014
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0008 0.0032 0.0032
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.1736 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0178 0.1365
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0012 0.0178 0.1329
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0953 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0012 0.0194 0.0194
Loa Loa (eye worm) phosphatidylinositol 3 0.0021 0.0596 0.0596
Echinococcus multilocularis tyrosine protein kinase Abl 0.0012 0.0194 0.1118
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.024 0.2052
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0008 0.0032 0.0032
Trypanosoma cruzi target of rapamycin kinase 3 0.0021 0.0596 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.0596 0.6016
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0028 0.0953 1
Onchocerca volvulus 0.0008 0 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.1542 0.8882
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.138 0.7949
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.1736 0.9869
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.1542 0.8882

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.
 
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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