Detailed information for compound 1235267

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.431 | Formula: C22H23F2N3O6
  • H donors: 2 H acceptors: 3 LogP: 1.4 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OCC(=O)N1CCOCC1)C(=O)NCC(=O)Nc1ccc(c(c1)F)F
  • InChi: 1S/C22H23F2N3O6/c1-31-19-10-14(2-5-18(19)33-13-21(29)27-6-8-32-9-7-27)22(30)25-12-20(28)26-15-3-4-16(23)17(24)11-15/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,30)(H,26,28)
  • InChiKey: VQXGVNSHDMPQIQ-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
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.4473 0.992
Onchocerca volvulus Matrix metalloproteinase homolog 0.0144 0.3607 0.8065
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Echinococcus multilocularis aldo keto reductase 0.0157 0.4473 0.3628
Onchocerca volvulus 0.0157 0.4473 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0157 0.4473 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.4473 0.992
Echinococcus multilocularis aldo keto reductase 0.0157 0.4473 0.3628
Leishmania major prostaglandin f synthase, putative 0.0157 0.4473 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0236 1 1
Echinococcus granulosus aldo keto reductase 0.0157 0.4473 0.3628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Schistosoma mansoni aldo-keto reductase 0.0157 0.4473 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.4473 0.992
Loa Loa (eye worm) oxidoreductase 0.0157 0.4473 0.9601
Loa Loa (eye worm) matrixin family protein 0.0157 0.4509 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Onchocerca volvulus 0.0157 0.4473 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Entamoeba histolytica aldose reductase, putative 0.0157 0.4473 0.5
Echinococcus granulosus aldo keto reductase 0.0157 0.4473 0.3628
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0157 0.4473 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0157 0.4473 0.5
Giardia lamblia Aldose reductase 0.0157 0.4473 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0157 0.4473 0.5
Schistosoma mansoni aldo-keto reductase 0.0157 0.4473 1
Loa Loa (eye worm) oxidoreductase 0.0157 0.4473 0.9601
Onchocerca volvulus 0.0157 0.4473 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0157 0.4473 1
Onchocerca volvulus 0.0157 0.4473 1
Echinococcus granulosus hypothetical protein 0.0157 0.4473 0.3628
Trypanosoma brucei prostaglandin f synthase 0.0157 0.4473 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Trypanosoma brucei aldo-keto reductase, putative 0.0157 0.4473 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Mycobacterium tuberculosis Probable oxidoreductase 0.0157 0.4473 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Onchocerca volvulus 0.0157 0.4473 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0157 0.4473 0.5
Loa Loa (eye worm) oxidoreductase 0.0157 0.4473 0.9601
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Giardia lamblia Aldose reductase 0.0157 0.4473 0.5
Mycobacterium ulcerans oxidoreductase 0.0157 0.4473 0.5
Loa Loa (eye worm) oxidoreductase 0.0157 0.4473 0.9601
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0157 0.4473 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Trypanosoma cruzi aldo-keto reductase 0.0157 0.4473 0.5
Echinococcus multilocularis aldo keto reductase 0.0157 0.4473 0.3628
Leishmania major aldo-keto reductase-like protein 0.0157 0.4473 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0157 0.4473 0.5
Echinococcus granulosus aldo keto reductase 0.0157 0.4473 0.3628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Schistosoma mansoni pol-related 0.0157 0.4473 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.4473 0.9601
Onchocerca volvulus Matrilysin homolog 0.0144 0.3607 0.8065
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0157 0.4473 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0157 0.4473 0.992
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0157 0.4473 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Entamoeba histolytica aldose reductase, putative 0.0157 0.4473 0.5
Loa Loa (eye worm) oxidoreductase 0.0157 0.4473 0.9601
Echinococcus multilocularis aldo keto reductase 0.0157 0.4473 0.3628
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Onchocerca volvulus 0.0157 0.4473 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Brugia malayi Matrixin family protein 0.0157 0.4509 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0157 0.4473 0.3628
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0157 0.4473 0.3628
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0157 0.4473 0.5
Entamoeba histolytica aldose reductase, putative 0.0157 0.4473 0.5
Toxoplasma gondii aldose reductase, putative 0.0157 0.4473 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0208 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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