Detailed information for compound 1744914

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 658.82 | Formula: C40H50O8
  • H donors: 0 H acceptors: 0 LogP: 8 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@H]1[C@@H](C#Cc2ccc(cc2)C#C[C@H]2O[C@@H]3O[C@]4(C)CC[C@@H]5[C@]3([C@H]([C@H]2C)CC[C@H]5C)OO4)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@@](O2)(OO3)C)C
  • InChi: 1S/C40H50O8/c1-23-7-15-31-25(3)33(41-35-39(31)29(23)19-21-37(5,43-35)45-47-39)17-13-27-9-11-28(12-10-27)14-18-34-26(4)32-16-8-24(2)30-20-22-38(6)44-36(42-34)40(30,32)48-46-38/h9-12,23-26,29-36H,7-8,15-16,19-22H2,1-6H3/t23-,24-,25-,26-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
  • InChiKey: BERYWFCESQEWRJ-FULCRSGHSA-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
Trypanosoma cruzi hypothetical protein, conserved 0.00944533 0.00641758 0.00862048
Schistosoma mansoni prokaryotic DNA topoisomerase 0.00208408 0.0000499151 0.000044818
Schistosoma mansoni DNA topoisomerase type I 0.861968 0.743871 0.74387
Trypanosoma brucei DNA topoisomerase III, putative 0.00318089 0.000998679 0.0013357
Trypanosoma brucei membrane transporter protein, putative 0.00944533 0.00641758 0.00862048
Leishmania major DNA topoisomerase III, putative 0.00318089 0.000998679 0.0013357
Giardia lamblia DNA topoisomerase III 0.00318089 0.000998679 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.00318089 0.000998679 1
Brugia malayi bHLH-PAS transcription factor 0.00726383 0.00453052 0.00448083
Entamoeba histolytica DNA topoisomerase III, putative 0.00318089 0.000998679 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.861968 0.743871 1
Echinococcus multilocularis transfer RNA-Lys 0.00726383 0.00453052 0.00452545
Echinococcus multilocularis 0.0548719 0.0457127 0.0457078
Toxoplasma gondii DNA topoisomerase family protein 0.00318089 0.000998679 0.000993587
Plasmodium falciparum DNA topoisomerase 3, putative 0.00318089 0.000998679 0.000993587
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00260079 0.000496875 0.000661111
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00260079 0.000496875 0.000661111
Leishmania major protein kinase, putative 0.00260079 0.000496875 0.000661111
Trypanosoma cruzi DNA topoisomerase IA, putative 0.00318089 0.000998679 0.0013357
Brugia malayi hypothetical protein 0.0329267 0.0267295 0.0266809
Brugia malayi DNA topoisomerase I 1.15806 1 1
Plasmodium falciparum topoisomerase I 1.15806 1 1
Trypanosoma brucei DNA topoisomerase IA, putative 0.00318089 0.000998679 0.0013357
Leishmania major protein kinase, putative 0.00260079 0.000496875 0.000661111
Trypanosoma cruzi hypothetical protein, conserved 0.00944533 0.00641758 0.00862048
Brugia malayi Protein kinase domain containing protein 0.0240683 0.0190668 0.0190178
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.00255066 0.000453512 0.000602816
Plasmodium vivax DNA topoisomerase 3, putative 0.00318089 0.000998679 0.000993587
Trypanosoma cruzi hypothetical protein, conserved 0.00944533 0.00641758 0.00862048
Treponema pallidum DNA topoisomerase I (topA) 0.00318089 0.000998679 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00260079 0.000496875 0.000661111
Trypanosoma cruzi hypothetical protein, conserved 0.00944533 0.00641758 0.00862048
Trypanosoma cruzi DNA topoisomerase IA, putative 0.00318089 0.000998679 0.0013357
Trypanosoma cruzi membrane transporter protein, putative 0.00944533 0.00641758 0.00862048
Leishmania major DNA topoisomerase III, putative 0.00208408 0.0000499151 0.0000602497
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.396142 0.34092 0.458301
Loa Loa (eye worm) DNA topoisomerase I 1.15806 1 1
Mycobacterium ulcerans putative regulatory protein 0.00726383 0.00453052 1
Trypanosoma brucei membrane transporter protein, putative 0.00944533 0.00641758 0.00862048
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.00255066 0.000453512 0.000403617
Schistosoma mansoni multidrug resistance protein 0.00944533 0.00641758 0.00641251
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.00318089 0.000998679 0.5
Echinococcus multilocularis aryl hydrocarbon receptor 0.00255066 0.000453512 0.000448417
Entamoeba histolytica DNA topoisomerase III, putative 0.00208408 0.0000499151 0.0451072
Schistosoma mansoni DNA topoisomerase type I 0.861968 0.743871 0.74387
Schistosoma mansoni serine/threonine protein kinase 0.0240683 0.0190668 0.0190618
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.00318089 0.000998679 1
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.00255066 0.000453512 0.000448417
Trypanosoma cruzi DNA topoisomerase III, putative 0.00318089 0.000998679 0.0013357
Onchocerca volvulus 0.00726383 0.00453052 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.00318089 0.000998679 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.00255066 0.000453512 0.000448417
Trypanosoma brucei MATE efflux family protein, putative 0.00944533 0.00641758 0.00862048
Echinococcus multilocularis Multi antimicrobial extrusion protein MatE 0.00852306 0.00561979 0.00561472
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.861968 0.743871 1
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.396142 0.34092 0.458301
Trypanosoma cruzi DNA topoisomerase III, putative 0.00208408 0.0000499151 0.0000602497
Leishmania major DNA topoisomerase 1A 0.00318089 0.000998679 0.0013357
Loa Loa (eye worm) hypothetical protein 0.00255066 0.000453512 0.000403617
Echinococcus multilocularis multidrug and toxin extrusion protein 2 0.00944533 0.00641758 0.00641251
Echinococcus granulosus single minded 2 0.00726383 0.00453052 0.00452545
Brugia malayi DNA topoisomerase III 0.00318089 0.000998679 0.000948811
Loa Loa (eye worm) hypoxia-induced factor 1 0.030376 0.0245231 0.0244744
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.00208408 0.0000499151 0.000044818
Schistosoma mansoni DNA topoisomerase type I 1.15806 1 1
Giardia lamblia DNA topoisomerase III 0.00208408 0.0000499151 0.0499812
Plasmodium vivax topoisomerase I, putative 1.15806 1 1
Echinococcus multilocularis DNA topoisomerase 1 1.15806 1 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00255066 0.000453512 0.000602816
Echinococcus multilocularis rho GTPase activating protein 20 0.00318089 0.000998679 0.000993587
Trypanosoma brucei DNA topoisomerase III, putative 0.00208408 0.0000499151 0.0000602497
Trypanosoma cruzi DNA topoisomerase III, putative 0.00318089 0.000998679 0.0013357
Toxoplasma gondii DNA topoisomerase I, putative 1.15806 1 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.00318089 0.000998679 0.000993587
Schistosoma mansoni single-minded 0.00981448 0.0067369 0.00673184
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.00208408 0.0000499151 0.000044818
Echinococcus granulosus multidrug and toxin extrusion protein 2 0.00944533 0.00641758 0.00641251
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00255066 0.000453512 0.000602816
Echinococcus granulosus DNA topoisomerase 3 alpha 0.00318089 0.000998679 0.000993587
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0240683 0.0190668 0.0190178
Echinococcus granulosus DNA topoisomerase 1 1.15806 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.00944533 0.00641758 0.00862048
Echinococcus granulosus aryl hydrocarbon receptor 0.00255066 0.000453512 0.000448417
Brugia malayi hypoxia-induced factor 1 0.030376 0.0245231 0.0244744
Brugia malayi PAS domain containing protein 0.00981448 0.0067369 0.00668732
Mycobacterium ulcerans DNA topoisomerase I 0.00318089 0.000998679 0.219556
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.00208408 0.0000499151 0.000044818
Loa Loa (eye worm) hypothetical protein 0.0329267 0.0267295 0.0266809
Loa Loa (eye worm) DNA topoisomerase III 0.00318089 0.000998679 0.000948811
Chlamydia trachomatis DNA topoisomerase I 0.00318089 0.000998679 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00260079 0.000496875 0.000661111
Onchocerca volvulus 0.00255066 0.000453512 0.0900763
Trypanosoma brucei membrane transporter protein, putative 0.00944533 0.00641758 0.00862048
Leishmania major DNA topoisomerase IB, large subunit 0.861968 0.743871 1
Leishmania major hypothetical protein, conserved 0.00944533 0.00641758 0.00862048
Leishmania major hypothetical protein, conserved 0.00944533 0.00641758 0.00862048
Schistosoma mansoni aryl hydrocarbon receptor 0.00981448 0.0067369 0.00673184
Leishmania major DNA topoisomerase type IB small subunit 0.396142 0.34092 0.458301

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 30 nM The compound was tested in vitro for the antimalarial activity against chloroquine-sensitive NF54 strain of Plasmodium falciparum ChEMBL. 10543871

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 10543871

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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