Detailed information for compound 1589833

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.445 | Formula: C21H19NO4S
  • H donors: 1 H acceptors: 0 LogP: 4.76 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)Sc1c([nH]c2c1cccc2)c1cocc1
  • InChi: 1S/C21H19NO4S/c1-23-17-10-14(11-18(24-2)20(17)25-3)27-21-15-6-4-5-7-16(15)22-19(21)13-8-9-26-12-13/h4-12,22H,1-3H3
  • InChiKey: CQVOFPZSOZNUDQ-UHFFFAOYSA-N  

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
Echinococcus granulosus aldehyde reductase 0.0214 0.6108 0.6108
Entamoeba histolytica aldose reductase, putative 0.0301 0.8773 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0301 0.8773 0.842
Schistosoma mansoni aldo-keto reductase 0.0301 0.8773 0.8773
Mycobacterium tuberculosis Probable oxidoreductase 0.0301 0.8773 1
Schistosoma mansoni aldo-keto reductase 0.0301 0.8773 0.8773
Echinococcus granulosus aldo keto reductase 0.0301 0.8773 0.8773
Echinococcus multilocularis carbonic anhydrase 0.016 0.447 0.447
Echinococcus multilocularis aldo keto reductase 0.0301 0.8773 0.8773
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Entamoeba histolytica aldose reductase, putative 0.0301 0.8773 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Onchocerca volvulus 0.0301 0.8773 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0341 1 1
Echinococcus granulosus carbonic anhydrase 0.016 0.447 0.447
Schistosoma mansoni hypothetical protein 0.003 0.0497 0.0497
Schistosoma mansoni hypothetical protein 0.016 0.447 0.447
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.016 0.447 0.447
Onchocerca volvulus 0.0301 0.8773 1
Trypanosoma brucei prostaglandin f synthase 0.0301 0.8773 0.842
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0341 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Giardia lamblia Aldose reductase 0.0301 0.8773 0.5
Plasmodium vivax aldehyde reductase, putative 0.0087 0.2237 0.5
Schistosoma mansoni carbonic anhydrase-related 0.016 0.447 0.447
Schistosoma mansoni carbonic anhydrase-related 0.016 0.447 0.447
Echinococcus multilocularis aldo keto reductase 0.0301 0.8773 0.8773
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0301 0.8773 0.842
Trichomonas vaginalis aldo/keto reductase, putative 0.0301 0.8773 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0301 0.8773 0.8773
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Echinococcus granulosus hypothetical protein 0.0301 0.8773 0.8773
Loa Loa (eye worm) hypothetical protein 0.016 0.447 0.447
Schistosoma mansoni pol-related 0.0301 0.8773 0.8773
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0301 0.8773 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Trypanosoma brucei aldo-keto reductase, putative 0.0301 0.8773 0.842
Echinococcus multilocularis aldo keto reductase 0.0301 0.8773 0.8773
Echinococcus multilocularis voltage gated potassium channel subunit 0.0087 0.2237 0.2237
Echinococcus multilocularis aldo keto reductase 0.0301 0.8773 0.8773
Onchocerca volvulus 0.0301 0.8773 1
Schistosoma mansoni potassium channel beta 0.0087 0.2237 0.2237
Onchocerca volvulus 0.003 0.0497 0.0566
Loa Loa (eye worm) carbonic anhydrase 3 0.0341 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0341 1 1
Leishmania major aldo-keto reductase-like protein 0.0301 0.8773 0.842
Echinococcus granulosus carbonic anhydrase 0.016 0.447 0.447
Loa Loa (eye worm) oxidoreductase 0.0301 0.8773 0.8773
Toxoplasma gondii hypothetical protein 0.016 0.447 0.3417
Trichomonas vaginalis aldo/keto reductase, putative 0.0301 0.8773 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0301 0.8773 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.016 0.447 0.447
Onchocerca volvulus 0.0087 0.2237 0.255
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.016 0.447 0.447
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0341 1 1
Giardia lamblia Aldose reductase 0.0301 0.8773 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0087 0.2237 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0301 0.8773 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Loa Loa (eye worm) oxidoreductase 0.0301 0.8773 0.8773
Loa Loa (eye worm) oxidoreductase 0.0301 0.8773 0.8773
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0087 0.2237 0.2237
Onchocerca volvulus 0.0301 0.8773 1
Echinococcus granulosus carbonic anhydrase 0.016 0.447 0.447
Loa Loa (eye worm) hypothetical protein 0.016 0.447 0.447
Loa Loa (eye worm) hypothetical protein 0.0301 0.8773 0.8773
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0341 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Brugia malayi NADH-dependent xylose reductase 0.0087 0.2237 0.2237
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.016 0.447 0.447
Echinococcus multilocularis carbonic anhydrase 0.016 0.447 0.447
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.016 0.447 0.447
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Echinococcus granulosus aldo keto reductase 0.0301 0.8773 0.8773
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0301 0.8773 0.8773
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0341 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0341 1 1
Toxoplasma gondii aldose reductase, putative 0.0301 0.8773 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Entamoeba histolytica aldose reductase, putative 0.0301 0.8773 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0301 0.8773 0.8773
Echinococcus granulosus carbonic anhydrase II 0.0341 1 1
Leishmania major carbonic anhydrase-like protein 0.0341 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0301 0.8773 0.8773
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Mycobacterium leprae Conserved hypothetical protein 0.0214 0.6108 0.5922
Onchocerca volvulus 0.0301 0.8773 1
Schistosoma mansoni carbonic anhydrase 0.016 0.447 0.447
Echinococcus granulosus aldo keto reductase 0.0301 0.8773 0.8773
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Schistosoma mansoni carbonic anhydrase-related 0.016 0.447 0.447
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0301 0.8773 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Trypanosoma cruzi aldo/keto reductase, putative 0.0301 0.8773 0.842
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0301 0.8773 0.8773
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Leishmania major prostaglandin f synthase, putative 0.0301 0.8773 0.842
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Mycobacterium ulcerans oxidoreductase 0.0301 0.8773 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.003 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.016 0.447 0.447
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Echinococcus multilocularis carbonic anhydrase 0.016 0.447 0.447
Echinococcus granulosus voltage gated potassium channel subunit 0.0087 0.2237 0.2237
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Echinococcus multilocularis carbonic anhydrase II 0.0341 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.016 0.447 0.447
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.003 0.0497 0.0497
Loa Loa (eye worm) oxidoreductase 0.0301 0.8773 0.8773
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0301 0.8773 0.8773
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0087 0.2237 0.2237
Plasmodium falciparum carbonic anhydrase 0.016 0.447 1
Loa Loa (eye worm) oxidoreductase 0.0301 0.8773 0.8773
Trichomonas vaginalis aldo-keto reductase, putative 0.0301 0.8773 1
Echinococcus multilocularis aldehyde reductase 0.0214 0.6108 0.6108
Onchocerca volvulus 0.0301 0.8773 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0301 0.8773 1
Trypanosoma cruzi aldo-keto reductase 0.0301 0.8773 0.842
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0087 0.2237 0.2237

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 70 % Cell cycle arrest in human HeLa cells assessed as accumulation at G2/M phase at 100 nM after 24 hrs by propidium iodide staining based flow cytometry analysis (Rvb = 0.10 %) ChEMBL. 22044164
IC50 (functional) = 33 nM Growth inhibition of human MCF7 cells after 96 hrs ChEMBL. 22044164

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22044164

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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