Detailed information for compound 187767

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 998.36 | Formula: C50H79N5O12Si2
  • H donors: 4 H acceptors: 6 LogP: 7.69 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)Cn1c(=O)ccn(c1=O)[C@@H]1OC([C@H]([C@H]1O[SiH2]C(C)(C)C)O[Si](C(C)(C)C)(C)C)[C@@H]([C@@H](C(=O)OC(C)(C)C)NCCCNC(=O)[C@H](NC(=O)OCc1ccccc1)CC(C)C)O
  • InChi: 1S/C50H79N5O12Si2/c1-32(2)29-36(53-46(60)63-31-34-19-16-15-17-20-34)43(58)52-27-18-26-51-38(45(59)65-48(3,4)5)39(57)40-41(67-69(13,14)50(9,10)11)42(66-68-49(6,7)8)44(64-40)54-28-25-37(56)55(47(54)61)30-33-21-23-35(62-12)24-22-33/h15-17,19-25,28,32,36,38-42,44,51,57H,18,26-27,29-31,68H2,1-14H3,(H,52,58)(H,53,60)/t36-,38+,39-,40?,41-,42-,44-/m1/s1
  • InChiKey: QYZADNCNETYQPG-FNTKDTDJSA-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
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0279 0.1051 0.5
Entamoeba histolytica hypothetical protein 0.0057 0.0138 0.1213
Entamoeba histolytica protein kinase, putative 0.008 0.0232 0.2115
Loa Loa (eye worm) CMGC/GSK protein kinase 0.005 0.0109 0.0097
Leishmania major adenosine kinase-like protein 0.0279 0.1051 0.0953
Echinococcus granulosus tyrosine protein kinase Fyn 0.0096 0.0296 0.0296
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0035 0.0044 0.0044
Echinococcus granulosus tyrosine protein kinase Src42A 0.0096 0.0296 0.0296
Echinococcus granulosus adenosine kinase 0.2445 1 1
Loa Loa (eye worm) plexin A 0.0371 0.1435 0.1425
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0138 0.0312
Leishmania major ribokinase, putative 0.0279 0.1051 0.0953
Echinococcus multilocularis adenosine kinase 0.2445 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0035 0.0044 0.0032
Echinococcus granulosus exocyst complex component 2 0.0057 0.0138 0.0138
Entamoeba histolytica hypothetical protein 0.0057 0.0138 0.1213
Schistosoma mansoni ribokinase 0.0279 0.1051 0.1051
Schistosoma mansoni hypothetical protein 0.0131 0.0442 0.0442
Echinococcus multilocularis tyrosine protein kinase shark 0.0027 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0183 0.0655 0.0655
Echinococcus granulosus semaphorin 5B 0.0131 0.0442 0.0442
Toxoplasma gondii kinase, pfkB family protein 0.0279 0.1051 0.0953
Echinococcus multilocularis plexin a4 0.0371 0.1435 0.1435
Entamoeba histolytica fructokinase, putative 0.0279 0.1051 1
Entamoeba histolytica cell surface protease gp63, putative 0.0057 0.0138 0.1213
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0138 0.0312
Brugia malayi Sema domain containing protein 0.0131 0.0442 0.0431
Brugia malayi Probable exocyst complex component Sec5 0.0057 0.0138 0.0126
Loa Loa (eye worm) hypothetical protein 0.0279 0.1051 0.1041
Entamoeba histolytica hypothetical protein 0.0057 0.0138 0.1213
Echinococcus granulosus tyrosine protein kinase Fyn 0.0096 0.0296 0.0296
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0138 0.0312
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0096 0.0296 0.0296
Giardia lamblia Ribokinase 0.0279 0.1051 1
Trichomonas vaginalis conserved hypothetical protein 0.0279 0.1051 1
Echinococcus granulosus semaphorin 1A 0.0131 0.0442 0.0442
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0138 0.0312
Trichomonas vaginalis ribokinase, putative 0.0279 0.1051 1
Trypanosoma cruzi adenosine kinase, putative 0.2445 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0035 0.0044 0.0044
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0138 0.0312
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0069 0.0186 0.0186
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0138 0.0312
Loa Loa (eye worm) sema domain-containing protein 0.0131 0.0442 0.0431
Loa Loa (eye worm) hypothetical protein 0.2445 1 1
Echinococcus multilocularis hypothetical protein 0.0131 0.0442 0.0442
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0027 0.0012 0.0012
Echinococcus granulosus protein kinase shaggy 0.005 0.0109 0.0109
Schistosoma mansoni serine/threonine protein kinase 0.0027 0.0011 0.0011
Onchocerca volvulus Putative pyridoxal kinase 0.0279 0.1051 0.1176
Echinococcus multilocularis tyrosine protein kinase Abl 0.0035 0.0044 0.0044
Entamoeba histolytica hypothetical protein 0.0057 0.0138 0.1213
Loa Loa (eye worm) hypothetical protein 0.0841 0.3374 0.3366
Trypanosoma cruzi adenosine kinase, putative 0.0279 0.1051 0.0953
Brugia malayi protein-tyrosine kinase 0.0088 0.0264 0.0253
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0096 0.0296 0.0296
Brugia malayi IPT/TIG domain containing protein 0.0057 0.0138 0.0126
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0096 0.0296 0.0296
Loa Loa (eye worm) hypothetical protein 0.0131 0.0442 0.0431
Onchocerca volvulus Ribokinase homolog 0.0279 0.1051 0.1176
Trypanosoma brucei ribokinase, putative 0.0279 0.1051 0.0953
Brugia malayi Sema domain containing protein 0.0131 0.0442 0.0431
Trichomonas vaginalis ribokinase, putative 0.0279 0.1051 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0279 0.1051 0.1051
Loa Loa (eye worm) hypothetical protein 0.0131 0.0442 0.0431
Echinococcus multilocularis tyrosine kinase 0.0027 0.0012 0.0012
Schistosoma mansoni plexin 0.0183 0.0655 0.0655
Loa Loa (eye worm) hypothetical protein 0.0819 0.3282 0.3274
Schistosoma mansoni tyrosine kinase 0.0096 0.0296 0.0296
Onchocerca volvulus 0.0131 0.0442 0.0487
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0841 0.3374 0.3366
Brugia malayi DNA-binding protein LAG-1 0.0057 0.0138 0.0126
Mycobacterium ulcerans fructokinase, PfkB 0.0279 0.1051 0.5
Trypanosoma cruzi ribokinase, putative 0.0279 0.1051 0.0953
Echinococcus granulosus tyrosine protein kinase ABL1 0.0027 0.0012 0.0012
Brugia malayi SRC-1 0.0096 0.0296 0.0285
Loa Loa (eye worm) hypothetical protein 0.0131 0.0442 0.0431
Echinococcus multilocularis semaphorin 5B 0.0131 0.0442 0.0442
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0279 0.1051 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.005 0.0109 0.0109
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0096 0.0296 0.0296
Loa Loa (eye worm) hypothetical protein 0.0057 0.0138 0.0126
Schistosoma mansoni semaphorin 5-related 0.0131 0.0442 0.0442
Plasmodium vivax glycogen synthase kinase 3, putative 0.005 0.0109 0.5
Schistosoma mansoni plexin 0.0314 0.1197 0.1197
Loa Loa (eye worm) hypothetical protein 0.0057 0.0138 0.0126
Echinococcus granulosus tyrosine kinase 0.0088 0.0264 0.0264
Entamoeba histolytica protein kinase domain containing protein 0.005 0.0109 0.093
Schistosoma mansoni adenosine kinase 0.2445 1 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.0279 0.1051 0.0953
Echinococcus granulosus ribokinase 0.0279 0.1051 0.1051
Echinococcus granulosus c src tyrosine kinase 0.0035 0.0044 0.0044
Schistosoma mansoni tyrosine kinase 0.0035 0.0044 0.0044
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0096 0.0296 0.0296
Echinococcus granulosus tyrosine protein kinase Blk 0.0088 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0131 0.0442 0.0431
Entamoeba histolytica protein kinase, putative 0.005 0.0109 0.093
Echinococcus multilocularis c src tyrosine kinase 0.0035 0.0044 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0138 0.0312
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0096 0.0296 0.0296
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0027 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0057 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0057 0.0138 0.0126
Trypanosoma brucei adenosine kinase, putative 0.2445 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0442 0.0431
Echinococcus granulosus tyrosine protein kinase Fyn 0.0096 0.0296 0.0296
Echinococcus granulosus tyrosine protein kinase Src64B 0.0096 0.0296 0.0296
Loa Loa (eye worm) TK protein kinase 0.0088 0.0264 0.0253
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0096 0.0296 0.0296
Loa Loa (eye worm) CMGC/GSK protein kinase 0.005 0.0109 0.0097
Echinococcus multilocularis protein kinase shaggy 0.005 0.0109 0.0109
Echinococcus multilocularis transcription factor collier 0.0057 0.0138 0.0138
Onchocerca volvulus 0.0279 0.1051 0.1176
Plasmodium falciparum glycogen synthase kinase 3 0.005 0.0109 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.0442 0.0431
Schistosoma mansoni tyrosine kinase 0.0035 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0057 0.0138 0.0126
Echinococcus granulosus plexin a4 0.0371 0.1435 0.1435
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0279 0.1051 0.1051
Schistosoma mansoni tyrosine kinase 0.0027 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0096 0.0296 0.0296
Trichomonas vaginalis ribokinase, putative 0.0279 0.1051 1
Onchocerca volvulus 0.2166 0.8849 1
Loa Loa (eye worm) SRC-1 0.0096 0.0296 0.0285
Trypanosoma brucei adenosine kinase, putative 0.2445 1 1
Brugia malayi Plexin repeat family protein 0.0314 0.1197 0.1187
Loa Loa (eye worm) TK protein kinase 0.008 0.0232 0.022
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.005 0.0109 0.0109
Leishmania major putative PfkB family sugar kinase 0.0279 0.1051 0.0953
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0035 0.0044 0.0044
Echinococcus multilocularis tyrosine protein kinase Srms 0.0088 0.0264 0.0264
Trypanosoma cruzi adenosine kinase, putative 0.2445 1 1
Echinococcus granulosus tyrosine kinase 0.0027 0.0012 0.0012
Echinococcus granulosus tyrosine protein kinase Srms 0.0027 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0183 0.0655 0.0644
Mycobacterium tuberculosis Ribokinase RbsK 0.0279 0.1051 0.5
Echinococcus granulosus transcription factor collier 0.0057 0.0138 0.0138
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0279 0.1051 1
Loa Loa (eye worm) sema domain-containing protein 0.0131 0.0442 0.0431
Brugia malayi hypothetical protein 0.0131 0.0442 0.0431
Brugia malayi Ribokinase 0.0279 0.1051 0.1041
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0138 0.0312
Brugia malayi plexin A 0.0371 0.1435 0.1425
Echinococcus multilocularis ribokinase 0.0279 0.1051 0.1051
Echinococcus multilocularis tyrosine protein kinase Blk 0.0088 0.0264 0.0264
Entamoeba histolytica kinase, PfkB family 0.0279 0.1051 1
Entamoeba histolytica ribokinase, putative 0.0279 0.1051 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0096 0.0298 0.0298
Schistosoma mansoni tyrosine kinase 0.0027 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0279 0.1051 0.1041
Leishmania major adenosine kinase-like protein 0.0279 0.1051 0.0953
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0096 0.0296 0.0296
Onchocerca volvulus 0.0314 0.1197 0.1341
Brugia malayi hypothetical protein 0.0131 0.0442 0.0431
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0088 0.0264 0.0264
Leishmania major tagatose-6-phosphate kinase-like protein 0.0279 0.1051 0.0953
Entamoeba histolytica tyrosin kinase, putative 0.0077 0.0217 0.197
Schistosoma mansoni hypothetical protein 0.0057 0.0138 0.0138
Schistosoma mansoni fibrocystin l 0.0057 0.0138 0.0138
Trypanosoma brucei ribokinase, putative 0.0279 0.1051 0.0953
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0057 0.0138 0.0312
Mycobacterium leprae Probable adenosine kinase adk 0.0279 0.1051 0.5
Echinococcus multilocularis tyrosine protein kinase HCK 0.008 0.0232 0.0232
Echinococcus granulosus tyrosine protein kinase Src42A 0.0069 0.0186 0.0186
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0138 0.0312
Entamoeba histolytica protein kinase domain containing protein 0.005 0.0109 0.093
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0138 0.0312
Echinococcus multilocularis exocyst complex component 2 0.0057 0.0138 0.0138
Brugia malayi hypothetical protein 0.0279 0.1051 0.1041
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0088 0.0264 0.0264
Onchocerca volvulus 0.005 0.0109 0.0109
Entamoeba histolytica protein kinase domain containing protein 0.0077 0.0217 0.197
Schistosoma mansoni adenosine kinase 0.2445 1 1
Echinococcus granulosus tyrosine protein kinase HCK 0.008 0.0232 0.0232
Trypanosoma cruzi adenosine kinase, putative 0.0279 0.1051 0.0953
Leishmania major adenosine kinase, putative 0.2445 1 1
Schistosoma mansoni tyrosine kinase 0.0096 0.0296 0.0296
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0279 0.1051 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0096 0.0296 0.0296
Schistosoma mansoni hypothetical protein 0.0131 0.0442 0.0442
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0027 0.0012 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0138 0.0312
Toxoplasma gondii kinase, pfkB family protein 0.2445 1 1
Mycobacterium tuberculosis Adenosine kinase 0.0279 0.1051 0.5
Loa Loa (eye worm) hypothetical protein 0.0314 0.1197 0.1187
Echinococcus granulosus tyrosine protein kinase shark 0.0027 0.0012 0.0012
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0096 0.0296 0.0296
Brugia malayi intracellular kinase 0.005 0.0109 0.0097
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.005 0.0109 0.0109

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 128 ug ml-1 In vitro antimicrobial activity against gram-negative organisms (10) ChEMBL. 12951123
MIC (functional) > 128 ug ml-1 In vitro antimicrobial activity against Staphylococci ChEMBL. 12951123
MIC (functional) > 128 ug ml-1 In vitro antimicrobial activity against Enterococci ChEMBL. 12951123

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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