Detailed information for compound 2163198

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 824.195 | Formula: C43H36O17
  • H donors: 5 H acceptors: 10 LogP: 5.92 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C\c1ccc(cc1)O)/C=C/c1ccc(cc1)O
  • InChi: InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42-,43+/m1/s1
  • InChiKey: IFLHDGGEJKVLAF-ASZZAFOJSA-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
Schistosoma mansoni DNA topoisomerase type I 0.0183071 0.229601 0.394964
Onchocerca volvulus Deterin homolog 0.00653595 0.0342985 0.425802
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0395058 0.581322 0.716634
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0137618 0.154187 0.190077
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093236 0.0805502 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0395058 0.581322 1
Loa Loa (eye worm) hypothetical protein 0.00933652 0.0807645 0.0995638
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.204239 0.351336
Echinococcus multilocularis neuroligin 0.00447314 0.0000731427 0.0000901679
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0395058 0.581322 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0130232 0.141933 0.112476
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0153646 0.18078 0.163992
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0533599 0.811184 1
Loa Loa (eye worm) hypothetical protein 0.0213843 0.280656 0.345983
Loa Loa (eye worm) carboxylesterase 0.0264737 0.365098 0.45008
Echinococcus granulosus acetylcholinesterase 0.0264737 0.365098 0.45008
Loa Loa (eye worm) hypothetical protein 0.00564085 0.0194474 0.0239741
Schistosoma mansoni gliotactin 0.00447314 0.0000731427 0.000125822
Plasmodium vivax telomerase reverse transcriptase, putative 0.0647401 1 1
Echinococcus multilocularis eukaryotic elongation factor 2 kinase 0.0213843 0.280656 0.345983
Loa Loa (eye worm) hypothetical protein 0.00653595 0.0342985 0.042282
Echinococcus granulosus mitogen activated protein kinase 11 0.0533599 0.811184 1
Schistosoma mansoni elongation factor 2 kinase 0.00640144 0.0320668 0.0551619
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.00653595 0.0342985 0.042282
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.204239 0.251779
Loa Loa (eye worm) hypothetical protein 0.00653595 0.0342985 0.042282
Echinococcus multilocularis mitogen activated protein kinase 14 0.0533599 0.811184 1
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Echinococcus multilocularis mitogen activated protein kinase 11 0.0533599 0.811184 1
Chlamydia trachomatis DNA gyrase subunit B 0.00798221 0.0582943 1
Echinococcus multilocularis carboxylesterase 5A 0.0264737 0.365098 0.45008
Leishmania major carbonic anhydrase-like protein 0.0395058 0.581322 0.704971
Schistosoma mansoni hypothetical protein 0.00653595 0.0342985 0.0590008
Leishmania major DNA topoisomerase ii 0.0130232 0.141933 0.141013
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.00798221 0.0582943 0.5
Loa Loa (eye worm) hypothetical protein 0.00564085 0.0194474 0.0239741
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Brugia malayi DNA topoisomerase I 0.0183071 0.229601 0.283045
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Loa Loa (eye worm) acetylcholinesterase 1 0.0264737 0.365098 0.45008
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Trypanosoma brucei myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Plasmodium falciparum DNA topoisomerase 2 0.0137618 0.154187 0.101829
Loa Loa (eye worm) carbonic anhydrase 3 0.0395058 0.581322 0.716634
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0533599 0.811184 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0153646 0.18078 0.163992
Plasmodium vivax topoisomerase I, putative 0.0183071 0.229601 0.181911
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.00447314 0.0000731427 0.0000901679
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0137618 0.154187 0.190077
Leishmania major DNA topoisomerase IB, large subunit 0.0183071 0.229601 0.253536
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.204239 0.251779
Echinococcus granulosus neuroligin 0.00447314 0.0000731427 0.0000901679
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.204239 0.251779
Echinococcus granulosus baculoviral IAP repeat containing protein 0.00653595 0.0342985 0.042282
Echinococcus granulosus eukaryotic elongation factor 2 kinase 0.0213843 0.280656 0.345983
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Schistosoma mansoni elongation factor 2 kinase 0.00640144 0.0320668 0.0551619
Leishmania major mitochondrial DNA topoisomerase II 0.0153646 0.18078 0.190873
Loa Loa (eye worm) hypothetical protein 0.00933652 0.0807645 0.0995638
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0395058 0.581322 0.69517
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0264737 0.365098 0.628048
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00447314 0.0000731427 0.000125822
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Schistosoma mansoni hypothetical protein 0.0167785 0.204239 0.351336
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.00798221 0.0582943 0.253894
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0395058 0.581322 0.716634
Brugia malayi MHCK/EF2 kinase domain family protein 0.0213843 0.280656 0.345983
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0167785 0.204239 0.251779
Echinococcus multilocularis acetylcholinesterase 0.0264737 0.365098 0.45008
Schistosoma mansoni carbonic anhydrase 0.0167785 0.204239 0.351336
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.204239 0.351336
Echinococcus multilocularis carbonic anhydrase II 0.0395058 0.581322 0.716634
Brugia malayi Probable DNA topoisomerase II 0.0137618 0.154187 0.190077
Echinococcus multilocularis BC026374 protein (S09 family) 0.00447314 0.0000731427 0.0000901679
Echinococcus granulosus carbonic anhydrase 0.0167785 0.204239 0.251779
Loa Loa (eye worm) carboxylesterase 0.00447314 0.0000731427 0.0000901679
Schistosoma mansoni neuroligin 3 (S09 family) 0.00447314 0.0000731427 0.000125822
Trypanosoma brucei carbonic anhydrase-like protein 0.0395058 0.581322 0.69517
Echinococcus granulosus carbonic anhydrase 0.0167785 0.204239 0.251779
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00447314 0.0000731427 0.000125822
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0183071 0.229601 0.228737
Schistosoma mansoni DNA topoisomerase type I 0.0183071 0.229601 0.394964
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093236 0.0805502 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0395058 0.581322 0.716634
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.00798221 0.0582943 0.5
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Trypanosoma cruzi DNA topoisomerase II, putative 0.0130232 0.141933 0.112476
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Echinococcus granulosus para nitrobenzyl esterase 0.00447314 0.0000731427 0.0000901679
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0395058 0.581322 0.69517
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.00653595 0.0342985 0.042282
Trypanosoma cruzi DNA topoisomerase II, putative 0.0130232 0.141933 0.112476
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.00798221 0.0582943 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.00653595 0.0342985 0.0590008
Schistosoma mansoni inhibitor of apoptosis protein 0.00653595 0.0342985 0.0590008
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0130232 0.141933 0.112476
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Echinococcus granulosus DNA topoisomerase 1 0.0183071 0.229601 0.283045
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Brugia malayi hypothetical protein 0.00447314 0.0000731427 0.0000901679
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.204239 0.251779
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.204239 0.251779
Echinococcus granulosus carbonic anhydrase 0.0167785 0.204239 0.251779
Loa Loa (eye worm) hypothetical protein 0.0167785 0.204239 0.251779
Schistosoma mansoni DNA topoisomerase type I 0.0183071 0.229601 0.394964
Echinococcus granulosus carboxylesterase 5A 0.0264737 0.365098 0.45008
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0533599 0.811184 1
Echinococcus granulosus inhibitor of apoptosis protein 0.00653595 0.0342985 0.042282
Plasmodium falciparum carbonic anhydrase 0.0167785 0.204239 0.154979
Plasmodium falciparum telomerase reverse transcriptase 0.0647401 1 1
Echinococcus granulosus carbonic anhydrase II 0.0395058 0.581322 0.716634
Echinococcus multilocularis inhibitor of apoptosis protein 0.00653595 0.0342985 0.042282
Loa Loa (eye worm) DNA topoisomerase I 0.0183071 0.229601 0.283045
Mycobacterium ulcerans DNA gyrase subunit B 0.00798221 0.0582943 1
Loa Loa (eye worm) hypothetical protein 0.0264737 0.365098 0.45008
Loa Loa (eye worm) hypothetical protein 0.0167785 0.204239 0.251779
Giardia lamblia DNA topoisomerase II 0.0130487 0.142356 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.204239 0.251779
Leishmania major telomerase reverse transcriptase, putative 0.00791135 0.0571186 0.0321541
Loa Loa (eye worm) TOPoisomerase family member 0.0137618 0.154187 0.190077
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.204239 0.251779
Brugia malayi P38 map kinase family protein 2 0.0533599 0.811184 1
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.204239 0.251779
Schistosoma mansoni eukaryotic elongation factor 2 kinase (eef-2 kinase) 0.0213843 0.280656 0.482789
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0533599 0.811184 1
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Trypanosoma brucei DNA topoisomerase ii 0.0153646 0.18078 0.163992
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0183071 0.229601 0.228737
Toxoplasma gondii RNA-directed DNA polymerase 0.00791135 0.0571186 0.248773
Onchocerca volvulus 0.00653595 0.0342985 0.425802
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Trichomonas vaginalis DNA topoisomerase II, putative 0.0137618 0.154187 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0093236 0.0805502 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0137618 0.154187 0.190077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00447314 0.0000731427 0.000125822
Plasmodium falciparum topoisomerase I 0.0183071 0.229601 0.181911
Echinococcus granulosus family S9 non peptidase ue S09 family 0.00447314 0.0000731427 0.0000901679
Trypanosoma brucei myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Echinococcus granulosus acetylcholinesterase 0.0264737 0.365098 0.45008
Echinococcus granulosus mitogen activated protein kinase 14 0.0533599 0.811184 1
Plasmodium vivax DNA topoisomerase II, putative 0.0137618 0.154187 0.101829
Echinococcus multilocularis DNA topoisomerase 1 0.0183071 0.229601 0.283045
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.204239 0.351336
Toxoplasma gondii DNA topoisomerase 2, putative 0.0137618 0.154187 0.671543
Schistosoma mansoni DNA topoisomerase II 0.0137618 0.154187 0.265235
Loa Loa (eye worm) carboxylesterase 0.00447314 0.0000731427 0.0000901679
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.00653595 0.0342985 0.042282
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Schistosoma mansoni BC026374 protein (S09 family) 0.00447314 0.0000731427 0.000125822
Echinococcus multilocularis para nitrobenzyl esterase 0.00447314 0.0000731427 0.0000901679
Loa Loa (eye worm) hypothetical protein 0.0167785 0.204239 0.251779
Brugia malayi Carboxylesterase family protein 0.0264737 0.365098 0.45008
Loa Loa (eye worm) hypothetical protein 0.0264737 0.365098 0.45008
Schistosoma mansoni acetylcholinesterase 0.00447314 0.0000731427 0.000125822
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0137618 0.154187 0.190077
Entamoeba histolytica DNA topoisomerase II, putative 0.0137618 0.154187 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.00791135 0.0571186 0.709106
Toxoplasma gondii hypothetical protein 0.0167785 0.204239 0.889539
Echinococcus multilocularis mitogen activated protein kinase 14 0.0533599 0.811184 1
Leishmania major myosin heavy chain kinase a-like protein 0.0213843 0.280656 0.319065
Echinococcus multilocularis acetylcholinesterase 0.0264737 0.365098 0.45008
Echinococcus multilocularis mitogen activated protein kinase 11 0.0533599 0.811184 1
Echinococcus granulosus BC026374 protein S09 family 0.00447314 0.0000731427 0.0000901679
Toxoplasma gondii DNA topoisomerase I, putative 0.0183071 0.229601 1
Brugia malayi Carboxylesterase family protein 0.0264737 0.365098 0.45008
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0533599 0.811184 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.9 uM Antimalarial activity against multidrug sensitive Plasmodium falciparum HB3 assessed as growth inhibition after 72 hrs by SYBR Green based fluorescence assay ChEMBL. 26722868
IC50 (functional) = 5 uM Antimalarial activity against multidrug resistant Plasmodium falciparum NHP1337 assessed as growth inhibition after 72 hrs by SYBR Green based fluorescence assay ChEMBL. 26722868

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 26722868

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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