Detailed information for compound 1829321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.418 | Formula: C23H22O4
  • H donors: 0 H acceptors: 2 LogP: 4.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCc1cccc(c1)Oc1ccccc1)/C=C/C[C@@H]1CC=CC(=O)O1
  • InChi: 1S/C23H22O4/c24-19(8-5-11-21-12-6-14-23(25)27-21)16-15-18-7-4-13-22(17-18)26-20-9-2-1-3-10-20/h1-10,13-14,17,21H,11-12,15-16H2/b8-5+/t21-/m1/s1
  • InChiKey: DOMOYPZVGSWZBQ-WKOQKXSESA-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 multilocularis aldehyde reductase 0.0062 0.5922 0.5922
Plasmodium vivax aldehyde reductase, putative 0.0025 0 0.5
Onchocerca volvulus 0.0087 1 1
Schistosoma mansoni glutamate receptor kainate 0.0029 0.0575 0.0575
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0083 0.9294 0.9294
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Echinococcus multilocularis glutamate receptor 2 0.0083 0.9294 0.9294
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.1458 0.1458
Mycobacterium ulcerans oxidoreductase 0.0087 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0087 1 1
Echinococcus granulosus glutamate receptor 2 0.0083 0.9294 0.9294
Toxoplasma gondii aldose reductase, putative 0.0087 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.0575 0.0575
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0087 1 1
Schistosoma mansoni glutamate receptor kainate 0.0029 0.0575 0.0575
Echinococcus granulosus aldo keto reductase 0.0087 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Echinococcus granulosus aldo keto reductase 0.0087 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0087 1 1
Trypanosoma brucei prostaglandin f synthase 0.0087 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0025 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Onchocerca volvulus 0.0087 1 1
Echinococcus multilocularis aldo keto reductase 0.0087 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0083 0.9294 0.9294
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Onchocerca volvulus 0.0087 1 1
Echinococcus granulosus glutamate receptor 4 0.0049 0.3758 0.3758
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Schistosoma mansoni ATP-binding cassette transporter 0.0029 0.0575 0.0575
Trichomonas vaginalis aldo/keto reductase, putative 0.0087 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0029 0.0575 0.0575
Loa Loa (eye worm) oxidoreductase 0.0087 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.1458 0.1458
Echinococcus multilocularis glutamate receptor 2 0.0078 0.8411 0.8411
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0025 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.1458 0.1458
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0087 1 1
Echinococcus multilocularis aldo keto reductase 0.0087 1 1
Schistosoma mansoni aldo-keto reductase 0.0087 1 1
Trypanosoma cruzi aldo-keto reductase 0.0087 1 1
Giardia lamblia Aldose reductase 0.0087 1 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0029 0.0575 0.0575
Loa Loa (eye worm) hypothetical protein 0.0049 0.3758 0.3758
Schistosoma mansoni glutamate receptor NMDA 0.0034 0.1458 0.1458
Giardia lamblia Aldose reductase 0.0087 1 0.5
Leishmania major prostaglandin f synthase, putative 0.0087 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0029 0.0575 0.0575
Trichomonas vaginalis aldo/keto reductase, putative 0.0087 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.1458 0.1458
Loa Loa (eye worm) hypothetical protein 0.0049 0.3758 0.3758
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Entamoeba histolytica aldose reductase, putative 0.0087 1 1
Loa Loa (eye worm) oxidoreductase 0.0087 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.1458 0.1458
Echinococcus granulosus hypothetical protein 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Loa Loa (eye worm) oxidoreductase 0.0087 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0087 1 1
Loa Loa (eye worm) oxidoreductase 0.0087 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Onchocerca volvulus 0.0087 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0087 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0087 1 1
Echinococcus granulosus aldehyde reductase 0.0062 0.5922 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0087 1 1
Onchocerca volvulus 0.0087 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0059 0.548 0.548
Schistosoma mansoni glutamate receptor AMPA 0.0029 0.0575 0.0575
Echinococcus granulosus glutamate receptor 2 0.0072 0.7572 0.7572
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0087 1 1
Entamoeba histolytica aldose reductase, putative 0.0087 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0087 1 1
Schistosoma mansoni glutamate receptor kainate 0.0029 0.0575 0.0575
Plasmodium falciparum aldo-keto reductase, putative 0.0025 0 0.5
Echinococcus granulosus glutamate receptor 1 0.0049 0.3758 0.3758
Echinococcus granulosus glutamate receptor subunit protein glur 0.0059 0.548 0.548
Leishmania major aldo-keto reductase-like protein 0.0087 1 1
Echinococcus multilocularis aldo keto reductase 0.0087 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0087 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.1458 0.1458
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Brugia malayi Glutamate receptor 2 precursor 0.0078 0.8411 0.8411
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3758 0.3758
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0087 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0062 0.5922 0.5922
Loa Loa (eye worm) glutamate receptor 1 0.0078 0.8411 0.8411
Onchocerca volvulus 0.0087 1 1
Echinococcus multilocularis glutamate receptor 2 0.0072 0.7572 0.7572
Trichomonas vaginalis aldo-keto reductase, putative 0.0087 1 1
Loa Loa (eye worm) glutamate receptor 2 0.0029 0.0575 0.0575
Entamoeba histolytica aldose reductase, putative 0.0087 1 1
Schistosoma mansoni aldo-keto reductase 0.0087 1 1
Brugia malayi Glutamate receptor 1 precursor 0.0078 0.8411 0.8411
Echinococcus granulosus aldo keto reductase 0.0087 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0087 1 1
Loa Loa (eye worm) oxidoreductase 0.0087 1 1
Schistosoma mansoni pol-related 0.0087 1 1
Echinococcus multilocularis aldo keto reductase 0.0087 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0087 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0087 1 1
Echinococcus multilocularis glutamate receptor 4 0.0049 0.3758 0.3758

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.56 uM Cytotoxicity against estrogen receptor-positive human MCF7 cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 24508135

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24508135

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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