Detailed information for compound 914762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1169.43 | Formula: C61H100O21
  • H donors: 7 H acceptors: 9 LogP: 3.33 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC[C@@H](CC1O[C@@](O)([C@@H](C2C[C@H](OC)[C@@H](O)CC/C=C(\C)/C=C/[C@H]([C@@H](/C=C(/C=C(/C=C(/C(=O)C2)\C)\C)\C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)OC)OC(=O)C)[C@@H]([C@H]([C@H]1C)O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)O)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O
  • InChi: 1S/C61H100O21/c1-31-18-17-19-44(63)48(72-14)26-42(25-45(64)34(4)23-32(2)22-33(3)24-35(5)46(21-20-31)80-59-55(68)54(67)56(74-16)39(9)77-59)58(78-41(11)62)61(70)37(7)52(65)36(6)47(82-61)27-43(30-71-13)79-51-29-60(12,69)57(40(10)76-51)81-50-28-49(73-15)53(66)38(8)75-50/h18,20-24,35-40,42-44,46-59,63,65-70H,17,19,25-30H2,1-16H3/b21-20+,31-18+,32-22+,33-24+,34-23+/t35-,36+,37-,38-,39+,40+,42?,43-,44+,46-,47?,48+,49-,50+,51+,52+,53-,54+,55+,56+,57+,58-,59+,60+,61-/m1/s1
  • InChiKey: FBDYSLYBEQJIJR-GVGKDKRTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae F1F0 ATP synthase subunit beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative Get druggable targets OG5_127099 All targets in OG5_127099
Plasmodium knowlesi ATP synthase subunit beta, mitochondrial, putative Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania mexicana Get druggable targets OG5_127099 All targets in OG5_127099
Chlamydia trachomatis type III secretion system ATPase Get druggable targets OG5_127099 All targets in OG5_127099
Candida albicans beta subunit of mitochondrial F1F0-ATPase Get druggable targets OG5_127099 All targets in OG5_127099
Mycobacterium ulcerans F0F1 ATP synthase subunit beta Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania infantum ATPase beta subunit, putative Get druggable targets OG5_127099 All targets in OG5_127099
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial Get druggable targets OG5_127099 All targets in OG5_127099
Loa Loa (eye worm) ATP synthase subunit beta Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania braziliensis ATPase beta subunit, putative Get druggable targets OG5_127099 All targets in OG5_127099
Toxoplasma gondii ATP synthase beta subunit ATP-B Get druggable targets OG5_127099 All targets in OG5_127099
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative Get druggable targets OG5_127099 All targets in OG5_127099
Schistosoma mansoni ATP synthase beta subunit Get druggable targets OG5_127099 All targets in OG5_127099
Plasmodium falciparum ATP synthase subunit beta, mitochondrial Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania mexicana ATPase beta subunit, putative Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania major ATPase beta subunit, putative Get druggable targets OG5_127099 All targets in OG5_127099
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD Get druggable targets OG5_127099 All targets in OG5_127099
Plasmodium yoelii ATP synthase F1, beta subunit Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania infantum ATPase beta subunit, putative Get druggable targets OG5_127099 All targets in OG5_127099
Trypanosoma brucei gambiense ATP synthase beta chain, mitochondrial precursor,ATP synthase F1, beta subunit Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania major ATPase beta subunit, putative Get druggable targets OG5_127099 All targets in OG5_127099
Echinococcus granulosus ATP synthase subunit beta mitochondrial Get druggable targets OG5_127099 All targets in OG5_127099
Neospora caninum ATP synthase subunit beta (EC 3.6.3.14), related Get druggable targets OG5_127099 All targets in OG5_127099
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD Get druggable targets OG5_127099 All targets in OG5_127099
Leishmania donovani ATP synthase subunit beta, mitochondrial, putative Get druggable targets OG5_127099 All targets in OG5_127099
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_127099 All targets in OG5_127099
Candida albicans beta subunit of mitochondrial F1F0-ATPase Get druggable targets OG5_127099 All targets in OG5_127099
Treponema pallidum flagellum-specific ATP synthase (fliI) Get druggable targets OG5_127099 All targets in OG5_127099
Theileria parva ATP synthase F1, beta chain, putative Get druggable targets OG5_127099 All targets in OG5_127099
Cryptosporidium hominis ATP synthase beta chain, mitochondrial precursor Get druggable targets OG5_127099 All targets in OG5_127099
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative Get druggable targets OG5_127099 All targets in OG5_127099
Trypanosoma brucei ATP synthase subunit beta, mitochondrial Get druggable targets OG5_127099 All targets in OG5_127099
Cryptosporidium parvum ATP synthase beta chain, mitochondrial precursor, putative Get druggable targets OG5_127099 All targets in OG5_127099
Plasmodium berghei ATP synthase subunit beta, mitochondrial Get druggable targets OG5_127099 All targets in OG5_127099
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit beta Get druggable targets OG5_127099 All targets in OG5_127099
Babesia bovis ATP synthase F1 beta chain, putative Get druggable targets OG5_127099 All targets in OG5_127099
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
Loa Loa (eye worm) hexokinase 0.0173 1 1
Leishmania major hexokinase, putative 0.0173 1 1
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit beta 0.004 0.066 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.1728 0.1728
Echinococcus multilocularis hexokinase 0.0173 1 1
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.004 0.066 0.5
Echinococcus multilocularis hexokinase 0.0173 1 1
Loa Loa (eye worm) hexokinase 0.0054 0.1625 0.1625
Onchocerca volvulus 0.0173 1 1
Leishmania major hexokinase, putative 0.0173 1 1
Brugia malayi hexokinase type II 0.0055 0.1728 0.1144
Trypanosoma brucei hexokinase, putative 0.0173 1 1
Echinococcus granulosus hexokinase 0.0173 1 1
Entamoeba histolytica hexokinase 1 0.0173 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.6144 0.6144
Brugia malayi Hexokinase family protein 0.0109 0.5481 0.5161
Toxoplasma gondii hexokinase 0.0173 1 1
Treponema pallidum hexokinase (hxk) 0.0173 1 1
Echinococcus multilocularis hexokinase type 2 0.0173 1 1
Trypanosoma brucei hexokinase 0.0173 1 1
Loa Loa (eye worm) hexokinase 0.0173 1 1
Chlamydia trachomatis type III secretion system ATPase 0.004 0.066 0.5
Echinococcus granulosus hexokinase 0.0173 1 1
Loa Loa (eye worm) hexokinase type II 0.0173 1 1
Echinococcus multilocularis hexokinase 0.0173 1 1
Trypanosoma brucei hexokinase 0.0173 1 1
Echinococcus granulosus hexokinase 0.0173 1 1
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.004 0.066 0.5
Entamoeba histolytica hexokinase 2 0.0173 1 0.5
Onchocerca volvulus 0.0173 1 1
Mycobacterium ulcerans F0F1 ATP synthase subunit beta 0.004 0.066 0.5
Trypanosoma cruzi hexokinase, putative 0.0173 1 1
Plasmodium falciparum hexokinase 0.0173 1 1
Plasmodium vivax hexokinase, putative 0.0173 1 1
Schistosoma mansoni hexokinase 0.0173 1 1
Onchocerca volvulus 0.0173 1 1
Echinococcus granulosus hexokinase type 2 0.0173 1 1
Trypanosoma cruzi hexokinase, putative 0.0173 1 1
Brugia malayi Hexokinase family protein 0.0173 1 1
Brugia malayi Hexokinase family protein 0.0054 0.1625 0.1033
Loa Loa (eye worm) hypothetical protein 0.0055 0.1728 0.1728
Loa Loa (eye worm) hexokinase 0.0109 0.5481 0.5481

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Inhibition of yeast mitochondrial F0F1-ATPase ChEMBL. 19769383

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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