Detailed information for compound 176777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.4 | Formula: C21H23F3O4
  • H donors: 1 H acceptors: 2 LogP: 5.39 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H](C(=O)O)Cc1ccc(c(c1)OCCc1ccc(cc1)C(F)(F)F)OC
  • InChi: 1S/C21H23F3O4/c1-3-16(20(25)26)12-15-6-9-18(27-2)19(13-15)28-11-10-14-4-7-17(8-5-14)21(22,23)24/h4-9,13,16H,3,10-12H2,1-2H3,(H,25,26)/t16-/m0/s1
  • InChiKey: XRWICJKJHIYETJ-INIZCTEOSA-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
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Giardia lamblia Aldose reductase 0.1691 0.4852 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Mycobacterium leprae Conserved hypothetical protein 0.1201 0.297 0.5922
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.1691 0.4852 1
Plasmodium falciparum aldehyde reductase, putative 0.049 0.0236 0.5
Echinococcus multilocularis aldo keto reductase 0.1691 0.4852 0.4727
Plasmodium falciparum aldo-keto reductase, putative 0.049 0.0236 0.5
Loa Loa (eye worm) oxidoreductase 0.1691 0.4852 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.1691 0.4852 1
Echinococcus multilocularis p2X purinoceptor 4 0.303 1 1
Loa Loa (eye worm) oxidoreductase 0.1691 0.4852 1
Schistosoma mansoni P2X receptor subunit 0.303 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Onchocerca volvulus 0.1691 0.4852 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Schistosoma mansoni pol-related 0.1691 0.4852 0.4852
Trichomonas vaginalis aldo/keto reductase, putative 0.1691 0.4852 1
Schistosoma mansoni P2X receptor subunit 0.303 1 1
Echinococcus granulosus aldo keto reductase 0.1691 0.4852 0.4727
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Mycobacterium ulcerans oxidoreductase 0.1691 0.4852 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1691 0.4852 1
Onchocerca volvulus 0.1691 0.4852 1
Schistosoma mansoni aldo-keto reductase 0.1691 0.4852 0.4852
Trypanosoma brucei prostaglandin f synthase 0.1691 0.4852 1
Echinococcus multilocularis aldehyde reductase 0.1201 0.297 0.28
Leishmania major aldo-keto reductase-like protein 0.1691 0.4852 1
Echinococcus multilocularis p2X purinoceptor 4 0.303 1 1
Schistosoma mansoni P2X receptor subunit 0.303 1 1
Echinococcus granulosus aldo keto reductase 0.1691 0.4852 0.4727
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.1691 0.4852 1
Trichomonas vaginalis aldo/keto reductase, putative 0.1691 0.4852 1
Trichomonas vaginalis aldo/keto reductase, putative 0.1691 0.4852 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Loa Loa (eye worm) hypothetical protein 0.1691 0.4852 1
Loa Loa (eye worm) oxidoreductase 0.1691 0.4852 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1691 0.4852 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1691 0.4852 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1691 0.4852 1
Echinococcus multilocularis aldo keto reductase 0.1691 0.4852 0.4727
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1691 0.4852 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Loa Loa (eye worm) oxidoreductase 0.1691 0.4852 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Onchocerca volvulus 0.1691 0.4852 1
Echinococcus granulosus p2X purinoceptor 4 0.303 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Giardia lamblia Aldose reductase 0.1691 0.4852 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Trypanosoma cruzi aldo/keto reductase, putative 0.1691 0.4852 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1691 0.4852 1
Echinococcus multilocularis p2X purinoceptor 4 0.303 1 1
Echinococcus granulosus aldehyde reductase 0.1201 0.297 0.28
Echinococcus multilocularis aldo keto reductase 0.1691 0.4852 0.4727
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Schistosoma mansoni P2X receptor subunit 0.303 1 1
Loa Loa (eye worm) oxidoreductase 0.1691 0.4852 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Mycobacterium tuberculosis Probable oxidoreductase 0.1691 0.4852 1
Entamoeba histolytica aldose reductase, putative 0.1691 0.4852 1
Echinococcus granulosus aldo keto reductase 0.1691 0.4852 0.4727
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.049 0.0236 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Echinococcus granulosus hypothetical protein 0.1691 0.4852 0.4727
Leishmania major prostaglandin f synthase, putative 0.1691 0.4852 1
Plasmodium vivax aldehyde reductase, putative 0.049 0.0236 0.5
Trypanosoma cruzi aldo-keto reductase 0.1691 0.4852 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1691 0.4852 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Echinococcus granulosus p2X purinoceptor 4 0.303 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Schistosoma mansoni aldo-keto reductase 0.1691 0.4852 0.4852
Onchocerca volvulus 0.1691 0.4852 1
Toxoplasma gondii aldose reductase, putative 0.1691 0.4852 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Echinococcus multilocularis aldo keto reductase 0.1691 0.4852 0.4727
Entamoeba histolytica aldose reductase, putative 0.1691 0.4852 1
Schistosoma mansoni potassium channel beta 0.049 0.0236 0.0236
Onchocerca volvulus 0.1691 0.4852 1
Trypanosoma brucei aldo-keto reductase, putative 0.1691 0.4852 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1691 0.4852 0.4727
Onchocerca volvulus 0.1691 0.4852 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1691 0.4852 0.4727
Trichomonas vaginalis aldo-keto reductase, putative 0.1691 0.4852 1
Entamoeba histolytica aldose reductase, putative 0.1691 0.4852 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2.72 uM Transcriptional activation activity on human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells ChEMBL. 12951082
EC50 (binding) = 16.1 uM Transcriptional activation activity on human T279M-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells ChEMBL. 12951082
EC50 (binding) = 33.4 uM Transcriptional activation activity on human I272F-mutant Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells ChEMBL. 12951082
Ratio (binding) = 5.92 Ratio of transcriptional activation of T279M mutant compared to wild type PPAR-GAL4 chimeric receptors in CHO-K1 cells ChEMBL. 12951082
Ratio (binding) = 12.3 Ratio of transcriptional activation of I272F mutant compared to wild type PPAR-GAL4 chimeric receptors in CHO-K1 cells ChEMBL. 12951082

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.
 
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

1 literature reference was collected for this gene.

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