Detailed information for compound 338630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.356 | Formula: C20H17F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccccc1c1nc(c(c(=O)n1CCc1ccccc1)C)C(F)(F)F
  • InChi: 1S/C20H17F3N2O2/c1-13-17(20(21,22)23)24-18(15-9-5-6-10-16(15)26)25(19(13)27)12-11-14-7-3-2-4-8-14/h2-10,26H,11-12H2,1H3
  • InChiKey: YXSJWYIXYGYJNK-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium-sensing receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127276 All targets in OG5_127276

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
Toxoplasma gondii aldose reductase, putative 0.0173 0.8463 1
Trypanosoma brucei aldo-keto reductase, putative 0.0173 0.8463 1
Entamoeba histolytica aldose reductase, putative 0.0173 0.8463 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0173 0.8463 1
Giardia lamblia Aldose reductase 0.0173 0.8463 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0173 0.8463 1
Onchocerca volvulus 0.0173 0.8463 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Onchocerca volvulus 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0173 0.8463 1
Giardia lamblia Aldose reductase 0.0173 0.8463 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Mycobacterium ulcerans oxidoreductase 0.0173 0.8463 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.005 0.1481 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Loa Loa (eye worm) oxidoreductase 0.0173 0.8463 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0173 0.8463 1
Entamoeba histolytica aldose reductase, putative 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase 0.0173 0.8463 1
Echinococcus multilocularis aldehyde reductase 0.0123 0.5616 0.6501
Loa Loa (eye worm) oxidoreductase 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0173 0.8463 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0173 0.8463 1
Leishmania major prostaglandin f synthase, putative 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.005 0.1481 0.1419
Plasmodium falciparum aldo-keto reductase, putative 0.005 0.1481 0.5
Schistosoma mansoni aldo-keto reductase 0.0173 0.8463 0.8463
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0173 0.8463 1
Schistosoma mansoni aldo-keto reductase 0.0173 0.8463 0.8463
Loa Loa (eye worm) oxidoreductase 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase 0.0173 0.8463 1
Loa Loa (eye worm) oxidoreductase 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Echinococcus granulosus voltage gated potassium channel subunit 0.005 0.1481 0.1419
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Onchocerca volvulus 0.0173 0.8463 1
Schistosoma mansoni potassium channel beta 0.005 0.1481 0.1481
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0173 0.8463 1
Trypanosoma brucei prostaglandin f synthase 0.0173 0.8463 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0327 0.0386
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0173 0.8463 1
Leishmania major aldo-keto reductase-like protein 0.0173 0.8463 1
Plasmodium falciparum aldehyde reductase, putative 0.005 0.1481 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Onchocerca volvulus 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Mycobacterium leprae Conserved hypothetical protein 0.0123 0.5616 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0173 0.8463 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.005 0.1481 0.1419
Echinococcus multilocularis aldo keto reductase 0.0173 0.8463 1
Onchocerca volvulus 0.0173 0.8463 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0173 0.8463 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.8463 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.005 0.1481 0.175
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Echinococcus granulosus aldehyde reductase 0.0123 0.5616 0.6501
Echinococcus granulosus aldo keto reductase 0.0173 0.8463 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.005 0.1481 0.1419
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase 0.0173 0.8463 1
Entamoeba histolytica aldose reductase, putative 0.0173 0.8463 1
Brugia malayi NADH-dependent xylose reductase 0.005 0.1481 0.1419
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0173 0.8463 1
Echinococcus granulosus hypothetical protein 0.0173 0.8463 1
Echinococcus multilocularis aldo keto reductase 0.0173 0.8463 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0173 0.8463 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0173 0.8463 1
Trypanosoma cruzi aldo-keto reductase 0.0173 0.8463 1
Loa Loa (eye worm) oxidoreductase 0.0173 0.8463 1
Plasmodium vivax aldehyde reductase, putative 0.005 0.1481 0.5
Onchocerca volvulus 0.0173 0.8463 1
Schistosoma mansoni pol-related 0.0173 0.8463 0.8463

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 uM Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor ChEMBL. 15863312
IC50 (binding) = 0.8 uM Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor ChEMBL. 15863312

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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