Detailed information for compound 2133859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1086.58 | Formula: C58H86O19
  • H donors: 4 H acceptors: 6 LogP: 3.96 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C
  • InChi: InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31-,32?,33+,34-,38-,39+,40?,41-,42-,43+,44+,46-,47-,48-,49-,50-,51?,52+,53+,54-,55+,56+,57-,58+/m0/s1
  • InChiKey: WXYGKQHQSYONAN-DUPIHQMISA-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
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0191 0.0453 0.1577
Brugia malayi Variant SH3 domain containing protein 0.0036 0.0022 0.0022
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0191 0.0453 0.0453
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Schistosoma mansoni tyrosine kinase 0.0042 0.0037 0.0037
Loa Loa (eye worm) SRC-1 0.0042 0.0037 0.0037
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0191 0.0453 0.0697
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1484 0.4065 0.7235
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0042 0.0037 0.0053
Schistosoma mansoni tyrosine kinase 0.0997 0.2705 0.2705
Schistosoma mansoni adapter molecule crk 0.0036 0.0022 0.0022
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Echinococcus granulosus c src tyrosine kinase 0.0042 0.0037 0.0053
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0191 0.0453 0.0697
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0191 0.0453 0.0453
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Leishmania major DNA topoisomerase IB, large subunit 0.0322 0.082 0.1805
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0191 0.0453 0.0697
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0685 0.1833 0.1833
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0036 0.0022 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0494 0.1301 0.1698
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0037 0.0053
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.0453 0.0697
Trichomonas vaginalis conserved hypothetical protein 0.1978 0.5446 1
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0191 0.0453 0.0697
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1978 0.5446 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Loa Loa (eye worm) hypothetical protein 0.0494 0.1301 0.1301
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0191 0.0453 0.1577
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0191 0.0453 0.1577
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1484 0.4065 0.7235
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0191 0.0453 0.0453
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0191 0.0453 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.1015 0.2755 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0036 0.0022 0.0022
Toxoplasma gondii hypothetical protein 0.0494 0.1301 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1978 0.5446 1
Schistosoma mansoni growth factor receptor-bound protein 0.0036 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.3608 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.1787 0.4913 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0191 0.0453 0.0453
Schistosoma mansoni tyrosine kinase 0.0042 0.0037 0.0037
Giardia lamblia hypothetical protein 0.0191 0.0453 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0191 0.0453 0.1577
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0037 0.0053
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0191 0.0453 0.1577
Echinococcus granulosus DNA topoisomerase 1 0.043 0.1122 0.4024
Mycobacterium leprae conserved hypothetical protein 0.0494 0.1301 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0191 0.0453 0.0453
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Schistosoma mansoni DNA topoisomerase type I 0.043 0.1122 0.1122
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0191 0.0453 0.0453
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0191 0.0453 0.0453
Leishmania major cAMP-specific phosphodiesterase, putative 0.0191 0.0453 0.0697
Trypanosoma brucei hypothetical protein, conserved 0.0191 0.0453 0.0697
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.3608 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0042 0.0037 0.0053
Plasmodium falciparum GAF domain-related protein, putative 0.0494 0.1301 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0685 0.1833 0.4867
Echinococcus multilocularis tyrosine protein kinase Abl 0.0042 0.0037 0.0053
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0685 0.1833 0.1833
Trichomonas vaginalis conserved hypothetical protein 0.0494 0.1301 0.1698
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0685 0.1833 0.4867
Trichomonas vaginalis conserved hypothetical protein 0.0494 0.1301 0.1698
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0042 0.0037 0.0053
Brugia malayi Variant SH3 domain containing protein 0.0036 0.0022 0.0022
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0685 0.1833 0.6628
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0685 0.1833 0.6628
Toxoplasma gondii hypothetical protein 0.0494 0.1301 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Plasmodium vivax hypothetical protein, conserved 0.0494 0.1301 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0191 0.0453 0.0453
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0685 0.1833 0.2765
Toxoplasma gondii GAF domain-containing protein 0.0494 0.1301 1
Toxoplasma gondii hypothetical protein 0.0494 0.1301 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1978 0.5446 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0191 0.0453 0.1577
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0191 0.0453 0.0453
Echinococcus multilocularis c src tyrosine kinase 0.0042 0.0037 0.0053
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0037 0.0053
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.0453 0.0697
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0042 0.0037 0.0053
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0322 0.082 0.1805
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0042 0.0037 0.0053
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Plasmodium falciparum topoisomerase I 0.043 0.1122 0.7888
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.1787 0.4913 1
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0191 0.0453 0.0697
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0191 0.0453 0.1577
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.1015 0.2755 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0037 0.0053
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0042 0.0037 0.0053
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0191 0.0453 0.0697
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0042 0.0037 0.0037
Schistosoma mansoni DNA topoisomerase type I 0.0322 0.082 0.082
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0191 0.0453 0.1577
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Loa Loa (eye worm) DNA topoisomerase I 0.043 0.1122 0.1122
Echinococcus granulosus tyrosine protein kinase Src42A 0.0042 0.0037 0.0053
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0191 0.0453 0.1577
Echinococcus granulosus tyrosine protein kinase Src64B 0.0042 0.0037 0.0053
Brugia malayi DNA topoisomerase I 0.043 0.1122 0.1122
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0191 0.0453 0.0697
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0042 0.0037 0.0053
Echinococcus multilocularis DNA topoisomerase 1 0.043 0.1122 0.4024
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.0453 0.0697
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Loa Loa (eye worm) hypothetical protein 0.0036 0.0022 0.0022
Brugia malayi SRC-1 0.0042 0.0037 0.0037
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0191 0.0453 0.0453
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.1293 0.3533 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0685 0.1833 0.4867
Loa Loa (eye worm) hypothetical protein 0.0191 0.0453 0.0453
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0036 0.0022 0.0022
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0191 0.0453 0.0453
Brugia malayi Tyrosine-protein kinase abl-1 0.0042 0.0037 0.0037
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0685 0.1833 0.4867
Toxoplasma gondii DNA topoisomerase I, putative 0.043 0.1122 0.7888
Brugia malayi Sex muscle abnormal protein 5 0.0036 0.0022 0.0022
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.1293 0.3533 1
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.0453 0.0697
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.0453 0.0697
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0322 0.082 0.1805
Trichomonas vaginalis conserved hypothetical protein 0.0494 0.1301 0.1698
Loa Loa (eye worm) hypothetical protein 0.0191 0.0453 0.0453
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0685 0.1833 0.6628
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0191 0.0453 0.0453
Leishmania major hypothetical protein, conserved 0.0191 0.0453 0.0697
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0685 0.1833 0.2765
Leishmania major hypothetical protein, conserved 0.1293 0.3533 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0191 0.0453 0.0453
Plasmodium vivax topoisomerase I, putative 0.043 0.1122 0.7888
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0685 0.1833 0.4867
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0037 0.0053
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0042 0.0037 0.0053
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0191 0.0453 0.1577
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0042 0.0037 0.0053
Loa Loa (eye worm) PDE1B protein 0.0191 0.0453 0.0453
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0685 0.1833 0.2765
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0191 0.0453 0.1577
Schistosoma mansoni tyrosine kinase 0.0042 0.0037 0.0037
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0685 0.1833 0.6628
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0037 0.0053
Schistosoma mansoni DNA topoisomerase type I 0.0322 0.082 0.082
Schistosoma mansoni nck2/grb4 0.0036 0.0022 0.0022
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Leishmania major hypothetical protein, conserved 0.0191 0.0453 0.0697
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0191 0.0453 0.0697
Schistosoma mansoni tyrosine kinase 0.0042 0.0037 0.0037
Giardia lamblia Hypothetical protein 0.0191 0.0453 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0191 0.0453 0.0697
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0191 0.0453 0.0453
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.1293 0.3533 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.1293 0.3533 0.6179
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0191 0.0453 0.1577
Trypanosoma cruzi hypothetical protein, conserved 0.0191 0.0453 0.0697
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0685 0.1833 0.2765
Schistosoma mansoni growth factor receptor-bound protein 0.0036 0.0022 0.0022
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0191 0.0453 0.0697
Loa Loa (eye worm) hypothetical protein 0.0191 0.0453 0.0453

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 72.3 mg kg-1 Antiepileptic activity in po dosed KM mouse assessed as protection against maximal electroshock-induced seizures administered 1 hr prior to electrical stimulation ChEMBL. 26716755
Inhibition (functional) = 70 % Antiepileptic activity in KM mouse assessed as protection against maximal electroshock-induced seizures at 100 mg/kg, po administered 1 hr prior to electrical stimulation ChEMBL. 26716755

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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