Detailed information for compound 930938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.547 | Formula: C28H32O11
  • H donors: 4 H acceptors: 7 LogP: 0.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C[C@@H]1O[C@@H](C)c2c(C1)cc1c(c2O)C(=O)C2=C(C1=O)[C@H]1C[C@H]([C@@]2(O)[C@H](O1)C)O[C@H]1CC[C@@H]([C@@H](O1)C)O
  • InChi: 1S/C28H32O11/c1-10-16(29)4-5-20(37-10)39-18-9-17-23-24(28(18,35)12(3)38-17)27(34)22-15(25(23)32)7-13-6-14(8-19(30)31)36-11(2)21(13)26(22)33/h7,10-12,14,16-18,20,29,33,35H,4-6,8-9H2,1-3H3,(H,30,31)/t10-,11-,12+,14+,16-,17+,18+,20-,28-/m0/s1
  • InChiKey: ZJPBUJSZARGKRN-SDBPEBJBSA-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 DNA polymerase eta, putative 0.0035 0.008 0.6336
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Echinococcus multilocularis GPCR, family 2 0.0017 0.0025 0.0736
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0038 0.2986
Schistosoma mansoni flap endonuclease-1 0.0026 0.0052 0.1894
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Loa Loa (eye worm) hypothetical protein 0.0017 0.0025 0.066
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0029 0.0061 0.4843
Loa Loa (eye worm) hypothetical protein 0.0118 0.0343 0.8921
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0029 0.0061 0.4843
Entamoeba histolytica modulator of drug activity B homolog, putative 0.036 0.1109 1
Schistosoma mansoni hypothetical protein 0.0017 0.0025 0.0919
Trypanosoma cruzi DNA polymerase eta, putative 0.0049 0.0126 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0038 0.1361
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Giardia lamblia Flap structure-specific endonuclease 0.0029 0.0061 0.0225
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Loa Loa (eye worm) hypothetical protein 0.0097 0.0276 0.7182
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0129 0.3361
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0038 0.0038
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0038 0.2986
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0129 0.3748
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.008 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0029 0.0061 0.0061
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Plasmodium vivax flap endonuclease 1, putative 0.0029 0.0061 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0038 0.0038
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Schistosoma mansoni hypothetical protein 0.0037 0.0089 0.3217
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0038 0.1361
Echinococcus granulosus dna polymerase eta 0.0049 0.0126 0.3651
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.036 0.1109 0.1109
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0038 0.0339
Loa Loa (eye worm) hypothetical protein 0.0097 0.0276 0.7182
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0038 0.0978
Trypanosoma brucei unspecified product 0.0015 0.0017 0.1337
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0118 0.0345 0.8968
Schistosoma mansoni hypothetical protein 0.0017 0.0025 0.0919
Echinococcus granulosus transcription factor eb 0.0118 0.0345 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0009 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0144 0.3732
Brugia malayi MH2 domain containing protein 0.0131 0.0385 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0038 0.109
Leishmania major DNA polymerase eta, putative 0.0049 0.0126 1
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Echinococcus granulosus dna polymerase kappa 0.0021 0.0038 0.109
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0017 0.1337
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0038 1
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0025 0.066
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0038 0.109
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Schistosoma mansoni eyes absent homolog 0.0097 0.0276 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0129 0.3748
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Giardia lamblia DINP protein human, muc B family 0.0021 0.0038 0.0139
Trichomonas vaginalis conserved hypothetical protein 0.0508 0.1575 0.1575
Loa Loa (eye worm) flap endonuclease-1 0.0029 0.0061 0.1586
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Loa Loa (eye worm) hypothetical protein 0.0037 0.0089 0.231
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0129 0.4681
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.0385 1
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0025 0.0736
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0868 0.2713 0.2713
Leishmania major DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Echinococcus multilocularis flap endonuclease 1 0.0029 0.0061 0.1768
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0038 1
Schistosoma mansoni hypothetical protein 0.0017 0.0025 0.0919
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0038 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0025 0.066
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0038 0.0978
Trypanosoma brucei unspecified product 0.0015 0.0017 0.1337
Trypanosoma brucei DNA polymerase eta, putative 0.0049 0.0126 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0868 0.2713 0.2713
Trypanosoma brucei unspecified product 0.0021 0.0038 0.2986
Echinococcus multilocularis transcription factor eb 0.0118 0.0345 1
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0029 0.0061 0.7644
Giardia lamblia NADPH oxidoreductase, putative 0.0868 0.2713 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0017 0.1337
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Entamoeba histolytica Flap nuclease, putative 0.0029 0.0061 0.055
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0025 0.066
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Schistosoma mansoni hypothetical protein 0.0017 0.0025 0.0919
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0118 0.0343 0.8921
Brugia malayi ImpB/MucB/SamB family protein 0.0049 0.0126 0.3274
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0038 0.109
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0129 0.3748
Loa Loa (eye worm) hypothetical protein 0.0055 0.0144 0.3732
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.3175 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0038 0.2986
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Loa Loa (eye worm) hypothetical protein 0.0049 0.0126 0.3274
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0129 0.3748
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0038 0.2986
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0025 0.0736
Treponema pallidum hypothetical protein 0.0009 0 0.5
Echinococcus granulosus flap endonuclease 1 0.0029 0.0061 0.1768
Treponema pallidum cation-transporting ATPase, P-type 0.0009 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0025 0.0736
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0129 0.4681
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0129 0.4681
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0144 0.3732
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Leishmania major DNA polymerase eta, putative 0.0035 0.008 0.6336
Echinococcus multilocularis dna polymerase eta 0.0049 0.0126 0.3651
Chlamydia trachomatis metal transport ATPase 0.0009 0 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0868 0.2713 0.2713
Brugia malayi Flap endonuclease-1 0.0029 0.0061 0.1586
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Giardia lamblia NADPH oxidoreductase, putative 0.0868 0.2713 1
Brugia malayi hypothetical protein 0.0097 0.0276 0.7182
Mycobacterium leprae Probable metal cation-transporting P-type ATPase C CtpC 0.0009 0 0.5
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0029 0.0061 0.4843
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0089 0.231
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0144 0.3732
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0025 0.0736
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0038 1
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Trichomonas vaginalis modulator of drug activity B, putative 0.036 0.1109 0.1109
Plasmodium falciparum flap endonuclease 1 0.0029 0.0061 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER P-TYPE ATPASE B CTPB 0.0009 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.036 0.1109 0.1109
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0129 0.3361
Giardia lamblia NADPH oxidoreductase, putative 0.0868 0.2713 1
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.036 0.1109 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.0385 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0017 0.1337
Schistosoma mansoni DNA polymerase eta 0.0049 0.0126 0.4559
Onchocerca volvulus 0.0009 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0038 0.2986
Trichomonas vaginalis conserved hypothetical protein 0.0868 0.2713 0.2713
Echinococcus granulosus GPCR family 2 0.0017 0.0025 0.0736
Entamoeba histolytica hypothetical protein 0.036 0.1109 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18.8 uM Cytotoxicity against human HepG2 cells by MTT assay ChEMBL. 25153802
IC50 (functional) = 20.2 uM Cytotoxicity against human HeLa cells by MTT assay ChEMBL. 25153802

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25153802

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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