Detailed information for compound 509476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.485 | Formula: C24H26N4O8
  • H donors: 4 H acceptors: 6 LogP: -0.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)c(=O)n(c1c2nnc2c1cc1c(c2)OCO1)CCNC(CO)(CO)CO
  • InChi: 1S/C24H26N4O8/c1-33-17-5-13-14(6-18(17)34-2)23(32)28(4-3-25-24(9-29,10-30)11-31)22-15-7-19-20(36-12-35-19)8-16(15)26-27-21(13)22/h5-8,25,29-31H,3-4,9-12H2,1-2H3
  • InChiKey: FGBHWIZJEJBUHZ-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0231 0.2151 0.3095
Brugia malayi Common central domain of tyrosinase family protein 0.0102 0.0487 0.07
Schistosoma mansoni glycogen phosphorylase 0.0212 0.1906 0.3166
Loa Loa (eye worm) hypothetical protein 0.0102 0.0487 0.07
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0223 0.2044 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0082 0.0229 0.0229
Entamoeba histolytica PH domain containing protein kinase, putative 0.0082 0.0229 0.0554
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0123 0.0204
Echinococcus multilocularis jun protein 0.0088 0.0305 0.0305
Trichomonas vaginalis glycogen phosphorylase, putative 0.0212 0.1906 0.9287
Brugia malayi carbohydrate phosphorylase 0.0212 0.1906 0.2741
Echinococcus granulosus glycogen phosphorylase 0.0212 0.1906 0.1906
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0074 0.0123 0.0123
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Schistosoma mansoni serine/threonine protein kinase 0.0312 0.3192 0.5303
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0223 0.2044 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0074 0.0123 0.0123
Schistosoma mansoni hypothetical protein 0.0071 0.0093 0.0155
Mycobacterium ulcerans lysophospholipase 0.0223 0.2044 0.3262
Echinococcus multilocularis serine:threonine protein kinase 38 0.0074 0.0123 0.0123
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0088 0.0305 0.0305
Brugia malayi bZIP transcription factor family protein 0.0088 0.0305 0.0439
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0074 0.0123 0.0123
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Entamoeba histolytica glycogen phosphorylase, putative 0.0092 0.0355 0.1209
Plasmodium falciparum lysophospholipase, putative 0.0223 0.2044 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0223 0.2044 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.3313 0.4765
Brugia malayi Hr1 repeat family protein 0.0074 0.0123 0.0177
Echinococcus multilocularis expressed protein 0.0841 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0074 0.0123 0.0123
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0223 0.2044 1
Schistosoma mansoni amidase 0.0532 0.602 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0092 0.0355 0.1209
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0064 0 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.0179 0.1481 0.1481
Echinococcus multilocularis serine threonine protein kinase 0.026 0.2522 0.2522
Echinococcus granulosus Protein kinase C brain isozyme 0.0312 0.3192 0.3192
Brugia malayi hypothetical protein 0.0069 0.0062 0.009
Schistosoma mansoni serine/threonine protein kinase 0.0213 0.1921 0.3191
Brugia malayi protein kinase C II. 0.0213 0.1921 0.2762
Schistosoma mansoni fatty-acid amide hydrolase 0.0532 0.602 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0188 0.1593 0.2292
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0102 0.0487 0.07
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Loa Loa (eye worm) hypothetical protein 0.0395 0.4261 0.6129
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0123 0.0204
Onchocerca volvulus 0.0102 0.0487 0.1306
Loa Loa (eye worm) ShTK domain-containing protein 0.0102 0.0487 0.07
Echinococcus granulosus jun protein 0.0088 0.0305 0.0305
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0223 0.2044 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0074 0.0123 0.0177
Echinococcus granulosus protein kinase c iota type 0.0126 0.0794 0.0794
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0088 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0322 0.3313 0.4765
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0223 0.2044 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0551 0.6267 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0223 0.2044 1
Brugia malayi Protein kinase domain containing protein 0.0074 0.0123 0.0177
Brugia malayi amidase 0.0532 0.602 0.8658
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0064 0 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0223 0.2044 0.3262
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0074 0.0123 0.0177
Trypanosoma brucei rac serine-threonine kinase, putative 0.0074 0.0123 0.0601
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0074 0.0123 0.0177
Brugia malayi p70 ribosomal S6 kinase beta 0.0074 0.0123 0.0177
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0223 0.2044 1
Echinococcus multilocularis protein kinase c iota type 0.0126 0.0794 0.0794
Chlamydia trachomatis glycogen phosphorylase 0.0212 0.1906 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0669 0.0963
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0074 0.0123 0.0123
Entamoeba histolytica glycogen phosphorylase, putative 0.0212 0.1906 0.9279
Onchocerca volvulus 0.0322 0.3313 1
Plasmodium falciparum lysophospholipase, putative 0.0223 0.2044 1
Echinococcus multilocularis glycogen phosphorylase 0.0212 0.1906 0.1906
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0074 0.0123 0.0123
Brugia malayi small heat shock protein 0.0605 0.6953 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0212 0.1906 0.9279
Schistosoma mansoni jun-related protein 0.0071 0.0093 0.0155
Schistosoma mansoni tyrosinase precursor 0.0102 0.0487 0.0809
Entamoeba histolytica glycogen phosphorylase, putative 0.0092 0.0355 0.1209
Onchocerca volvulus Glycogen phosphorylase homolog 0.0212 0.1906 0.5671
Trypanosoma brucei monoglyceride lipase, putative 0.0223 0.2044 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0212 0.1906 0.1906
Schistosoma mansoni tyrosinase precursor 0.0102 0.0487 0.0809
Plasmodium falciparum esterase, putative 0.0223 0.2044 1
Echinococcus multilocularis glycogen phosphorylase 0.0212 0.1906 0.1906
Loa Loa (eye worm) hypothetical protein 0.0102 0.0487 0.07
Brugia malayi MH2 domain containing protein 0.0116 0.0669 0.0963
Echinococcus granulosus RNA directed DNA polymerase 0.0179 0.1481 0.1481
Brugia malayi ShTK domain containing protein 0.0102 0.0487 0.07
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0532 0.602 0.602
Mycobacterium ulcerans short chain dehydrogenase 0.0551 0.6267 1
Trypanosoma brucei monoglyceride lipase, putative 0.0223 0.2044 1
Mycobacterium ulcerans hypothetical protein 0.0223 0.2044 0.3262
Brugia malayi Protein kinase domain containing protein 0.0074 0.0123 0.0177
Loa Loa (eye worm) AGC/NDR protein kinase 0.0074 0.0123 0.0177
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0074 0.0123 0.0177
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.2044 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0102 0.0487 0.07
Echinococcus granulosus fatty acid amide hydrolase 1 0.0532 0.602 0.602
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0074 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0179 0.1481 0.213
Onchocerca volvulus 0.0102 0.0487 0.1306
Echinococcus granulosus NDR protein kinase 0.0074 0.0123 0.0123
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0074 0.0123 0.0177
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0092 0.0355 0.0567
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Onchocerca volvulus 0.0102 0.0487 0.1306
Echinococcus granulosus glycogen phosphorylase 0.0212 0.1906 0.1906
Loa Loa (eye worm) hypothetical protein 0.0085 0.0274 0.0394
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.2044 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0102 0.0487 0.07
Echinococcus multilocularis serine:threonine protein kinase N2 0.0154 0.1158 0.1158
Plasmodium falciparum lysophospholipase, putative 0.0223 0.2044 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0074 0.0123 0.0123
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Echinococcus granulosus Glycosyl transferase family 35 0.0212 0.1906 0.1906
Echinococcus granulosus protein kinase c epsilon type 0.0213 0.1921 0.1921
Onchocerca volvulus 0.0102 0.0487 0.1306
Schistosoma mansoni glycogen phosphorylase 0.0092 0.0355 0.059
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0123 0.0204
Schistosoma mansoni serine/threonine protein kinase 0.0312 0.3192 0.5303
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0532 0.602 0.602
Echinococcus multilocularis protein kinase c epsilon type 0.0213 0.1921 0.1921
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0102 0.0487 0.07
Plasmodium vivax PST-A protein 0.0223 0.2044 1
Toxoplasma gondii AGC kinase 0.0074 0.0123 0.5
Giardia lamblia Glycogen phosphorylase 0.0212 0.1906 0.5
Loa Loa (eye worm) hypothetical protein 0.0605 0.6953 1
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Loa Loa (eye worm) hypothetical protein 0.0374 0.3984 0.573
Loa Loa (eye worm) tyrosinase 1 0.0102 0.0487 0.07
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Trypanosoma cruzi monoglyceride lipase, putative 0.0223 0.2044 1
Schistosoma mansoni glycogen phosphorylase 0.0212 0.1906 0.3166
Schistosoma mansoni serine/threonine kinase 0.0074 0.0123 0.0204
Schistosoma mansoni atypical protein kinase C 0.0126 0.0794 0.1318
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0102 0.0487 0.07
Loa Loa (eye worm) hypothetical protein 0.0322 0.3313 0.4765
Echinococcus granulosus protein kinase C gamma type 0.026 0.2522 0.2522
Brugia malayi Protein kinase c protein 2 0.024 0.2264 0.3257
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0123 0.0204
Leishmania major monoglyceride lipase, putative 0.0223 0.2044 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0074 0.0123 0.0177
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0213 0.1921 0.2762
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Echinococcus granulosus fatty acid amide hydrolase 1 0.0532 0.602 0.602
Trichomonas vaginalis AGC family protein kinase 0.0074 0.0123 0.0105
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0092 0.0355 0.0567
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0312 0.3192 0.3192
Brugia malayi Protein kinase domain containing protein 0.0074 0.0123 0.0177
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0669 0.0963
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0179 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0532 0.602 0.8658
Loa Loa (eye worm) glycogen phosphorylase 0.0212 0.1906 0.2741
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0223 0.2044 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0212 0.1906 0.9287

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.2 Effect on human topoisomerase 1-mediated plasmid DNA cleavage relative to topotecan ChEMBL. 18511275
Activity (binding) = 0.2 Effect on human topoisomerase 1-mediated plasmid DNA cleavage relative to topotecan ChEMBL. 18511275
IC10 (binding) = 0.2 nM Inhibition of human topoisomerase 1 expressed in Escherichia coli assessed as YepG plasmid DNA cleavage ChEMBL. 18676151
IC50 (functional) = 0.04 nM Cytotoxicity against human P388 cells ChEMBL. 18511275
IC50 (functional) = 0.04 nM Cytotoxicity against human P388 cells ChEMBL. 18511275
IC50 (functional) = 0.065 nM Cytotoxicity against human RPMI-8240 cells ChEMBL. 18511275
IC50 (functional) = 3 nM Cytotoxicity against human camptothecin-resistant P388/CPT45 cells ChEMBL. 18511275
IC50 (functional) = 5.7 nM Cytotoxicity against human camptothecin-resistant CPT-K5 cells ChEMBL. 18511275
IC50 (functional) = 0.04 uM Cytotoxicity against mouse P388 cells after 4 days by MTT assay ChEMBL. 18676151
IC50 (functional) = 3 uM Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells after 4 days by MTT assay ChEMBL. 18676151

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 18511275

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

2 literature references were collected for this gene.

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