Detailed information for compound 20258

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.504 | Formula: C28H26O4
  • H donors: 2 H acceptors: 3 LogP: 5.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(c1ccc2c(c1O)cccc2)c1ccc(cc(=O)c1O)C(C)C
  • InChi: 1S/C28H26O4/c1-17(2)20-11-15-24(28(31)25(29)16-20)26(19-8-12-21(32-3)13-9-19)23-14-10-18-6-4-5-7-22(18)27(23)30/h4-17,26,30H,1-3H3,(H,29,31)
  • InChiKey: CHWFVHOGGFETFZ-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0664 0.051
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0103 0.2403 0.2403
Schistosoma mansoni aldo-keto reductase 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0664 0.051
Mycobacterium leprae Conserved hypothetical protein 0.0253 0.6902 0.5922
Leishmania major prostaglandin f synthase, putative 0.0356 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.2403 0.2403
Entamoeba histolytica aldose reductase, putative 0.0356 1 1
Trypanosoma cruzi aldo-keto reductase 0.0356 1 1
Loa Loa (eye worm) oxidoreductase 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.2851 0.2733
Loa Loa (eye worm) oxidoreductase 0.0356 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Schistosoma mansoni pol-related 0.0356 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0356 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0103 0.2403 0.2403
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Onchocerca volvulus 0.0356 1 1
Echinococcus multilocularis aldo keto reductase 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Loa Loa (eye worm) oxidoreductase 0.0356 1 1
Mycobacterium ulcerans oxidoreductase 0.0356 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0356 1 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0103 0.2403 0.2278
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0103 0.2403 0.2278
Brugia malayi NADH-dependent xylose reductase 0.0103 0.2403 0.2278
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0664 0.051
Echinococcus multilocularis aldehyde reductase 0.0253 0.6902 0.6851
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0103 0.2403 0.2278
Echinococcus granulosus aldehyde reductase 0.0253 0.6902 0.6851
Brugia malayi MH2 domain containing protein 0.0118 0.2851 0.2733
Trypanosoma brucei aldo/keto reductase, putative 0.0103 0.2403 0.2278
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Onchocerca volvulus 0.0356 1 1
Onchocerca volvulus 0.0356 1 1
Entamoeba histolytica aldose reductase, putative 0.0356 1 1
Onchocerca volvulus 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0103 0.2403 1
Toxoplasma gondii aldo-keto reductase 0.0103 0.2403 0.2278
Trypanosoma cruzi aldo/keto reductase, putative 0.0356 1 1
Loa Loa (eye worm) oxidoreductase 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Onchocerca volvulus 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.8446 0.8421
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2403 0.2403
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0664 0.051
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0356 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0356 1 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0103 0.2403 0.2403
Echinococcus granulosus aldo keto reductase 0.0356 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0664 0.051
Echinococcus granulosus aldo keto reductase 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0103 0.2403 0.2403
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0103 0.2403 0.2278
Leishmania major aldo-keto reductase-like protein 0.0356 1 1
Toxoplasma gondii aldose reductase, putative 0.0356 1 1
Echinococcus multilocularis snurportin 1 0.0304 0.8446 0.8421
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0356 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0356 1 1
Loa Loa (eye worm) hypothetical protein 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Schistosoma mansoni potassium channel beta 0.0103 0.2403 0.2278
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Onchocerca volvulus 0.0356 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0103 0.2403 0.2278
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2403 0.2403
Schistosoma mansoni aldo-keto reductase 0.0356 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0664 0.051
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0356 1 1
Giardia lamblia Aldose reductase 0.0356 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0356 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0664 0.051
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0356 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0356 1 1
Brugia malayi RNA, U transporter 1 0.0081 0.1741 0.1605
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0664 0.051
Entamoeba histolytica alcohol dehydrogenase, putative 0.0103 0.2403 0.2403
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Loa Loa (eye worm) oxidoreductase 0.0356 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.2851 0.2733
Echinococcus multilocularis aldo keto reductase 0.0356 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0356 1 1
Echinococcus multilocularis aldo keto reductase 0.0356 1 1
Entamoeba histolytica aldose reductase, putative 0.0356 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0103 0.2403 0.2278
Echinococcus granulosus snurportin 1 0.0304 0.8446 0.8421
Plasmodium falciparum aldo-keto reductase, putative 0.0103 0.2403 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0356 1 1
Plasmodium vivax aldehyde reductase, putative 0.0103 0.2403 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Schistosoma mansoni hypothetical protein 0.0304 0.8446 0.8421
Giardia lamblia Aldose reductase 0.0356 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0356 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0103 0.2403 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0664 0.051
Echinococcus granulosus aldo keto reductase 0.0356 1 1
Echinococcus granulosus hypothetical protein 0.0356 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0103 0.2403 0.2278
Trypanosoma brucei aldo-keto reductase, putative 0.0356 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0103 0.2403 0.2403
Trichomonas vaginalis aldo-keto reductase, putative 0.0356 1 1
Echinococcus multilocularis aldo keto reductase 0.0356 1 1
Trypanosoma brucei prostaglandin f synthase 0.0356 1 1

Activities

Activity type Activity value Assay description Source Reference
T/C (functional) = 105 % Compound was evaluated for activity against P388 leukemia, at an intraperitoneal dose of 12.5 mg/kg ChEMBL. 3806588
T/C (functional) = 105 % Compound was evaluated for activity against P388 leukemia, at an intraperitoneal dose of 12.5 mg/kg ChEMBL. 3806588
T/C (functional) = 108 % Compound was evaluated for activity against P388 leukemia, at an intraperitoneal dose of 50 mg/kg ChEMBL. 3806588
T/C (functional) = 108 % Compound was evaluated for activity against P388 leukemia, at an intraperitoneal dose of 50 mg/kg ChEMBL. 3806588
T/C (functional) = 125 % Compound was evaluated for activity against P388 leukemia, at an intraperitoneal dose of 25 mg/kg ChEMBL. 3806588
T/C (functional) = 125 % Compound was evaluated for activity against P388 leukemia, at an intraperitoneal dose of 25 mg/kg ChEMBL. 3806588

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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