Detailed information for compound 47748

Basic information

Technical information
  • TDR Targets ID: 47748
  • Name: 1-[4-oxo-3-(pyridin-2-ylcarbamoyl)-8-(trifluo romethyl)-1H-quinolin-2-yl]propyl propanoate
  • MW: 447.407 | Formula: C22H20F3N3O4
  • H donors: 2 H acceptors: 5 LogP: 4.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1nc2c(c(c1C(=O)Nc1ccccn1)O)cccc2C(F)(F)F)OC(=O)CC
  • InChi: 1S/C22H20F3N3O4/c1-3-14(32-16(29)4-2)19-17(21(31)27-15-10-5-6-11-26-15)20(30)12-8-7-9-13(18(12)28-19)22(23,24)25/h5-11,14H,3-4H2,1-2H3,(H,28,30)(H,26,27,31)
  • InChiKey: CFKYFFDMJGRDOR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-oxo-3-(2-pyridylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl propanoate
  • propanoic acid 1-[4-oxo-3-[oxo-(2-pyridylamino)methyl]-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl ester
  • propionic acid 1-[4-keto-3-(2-pyridylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl ester

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 protein farnesyltransferase alpha subunit 0.3012 1 1
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0932 0.2211 0.0543
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0932 0.2211 0.2211
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0813 0.1764 0.1764
Trypanosoma brucei hypothetical protein, conserved 0.0813 0.1764 0.7976
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1025 0.2558 0.2558
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0932 0.2211 0.2211
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.1025 0.2558 0.2558
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0813 0.1764 0.1764
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0813 0.1764 0.7976
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0932 0.2211 0.318
Trypanosoma cruzi protein farnesyltransferase, putative 0.0932 0.2211 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0932 0.2211 0.2211
Toxoplasma gondii hypothetical protein 0.2199 0.6955 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0737 0.1478 0.1478
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0932 0.2211 0.2211
Loa Loa (eye worm) hypothetical protein 0.3012 1 1
Loa Loa (eye worm) hypothetical protein 0.0737 0.1478 0.1478
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0813 0.1764 0.1764
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0813 0.1764 0.1764
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0813 0.1764 0.1764
Trypanosoma cruzi protein farnesyltransferase, putative 0.0932 0.2211 1
Onchocerca volvulus 0.0737 0.1478 0.5334
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0932 0.2211 0.2211
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0813 0.1764 0.1764
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0737 0.1478 0.1478
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0932 0.2211 0.2211
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0932 0.2211 0.2211
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.3012 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1025 0.2558 0.2558
Trypanosoma cruzi hypothetical protein, conserved 0.0813 0.1764 0.7976
Brugia malayi Trypsin family protein 0.0737 0.1478 0.1478
Trypanosoma brucei lanosterol synthase 0.0438 0.0361 0.1633
Onchocerca volvulus 0.0813 0.1764 1
Trypanosoma cruzi lanosterol synthase, putative 0.0438 0.0361 0.1633
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0932 0.2211 1
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0813 0.1764 0.1764
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.2199 0.6955 0.6955
Leishmania major farnesyltransferase beta subunit 0.0932 0.2211 1
Trypanosoma cruzi lanosterol synthase, putative 0.0438 0.0361 0.1633
Plasmodium vivax conserved Plasmodium protein, unknown function 0.059 0.093 0.093
Trypanosoma cruzi hypothetical protein, conserved 0.0813 0.1764 0.7976
Loa Loa (eye worm) hypothetical protein 0.0737 0.1478 0.1478
Giardia lamblia Rab geranylgeranyltransferase 0.0813 0.1764 0.1764
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.1025 0.2558 0.0965
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0813 0.1764 0.7976
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0438 0.0361 0.5
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0813 0.1764 0.7976
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.1025 0.2558 0.2558
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0813 0.1764 0.7976
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0932 0.2211 0.2211
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0813 0.1764 0.1764
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0813 0.1764 0.7976
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0932 0.2211 0.2211
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0932 0.2211 0.2211
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.3012 1 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.1025 0.2558 0.2558
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0813 0.1764 0.7976
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1025 0.2558 0.2558
Giardia lamblia Prenyltransferase 0.0932 0.2211 0.2211
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0813 0.1764 0.1764
Giardia lamblia Rab geranylgeranyltransferase 0.3012 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.3012 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0932 0.2211 0.2211
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.3012 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.3012 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.3012 1 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.3012 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.3012 1 1
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0813 0.1764 0.7976
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0932 0.2211 0.2211
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0932 0.2211 0.2211
Toxoplasma gondii hypothetical protein 0.0813 0.1764 0.2536
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1025 0.2558 0.2558
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.3012 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) mg kg-1 Analgesic activity against acetic acid induced writhing test in mouse after peroral administration at 100 mg/kg; IA=Inactive ChEMBL. 3133478
ED50 (functional) 0 mg kg-1 Analgesic activity against acetic acid induced writhing test in mouse after peroral administration at 100 mg/kg; IA=Inactive ChEMBL. 3133478
ED50 (functional) 0 mg kg-1 Antiinflammatory activity against carrageenin-induced foot edema in rat after peroral administration; g=Not tested ChEMBL. 3133478
ED50 (functional) > 5 mg kg-1 Anti-arthritis activity against adjuvant-induced arthritis in rats after peroral administration ChEMBL. 3133478

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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