Detailed information for compound 1311912

Basic information

Technical information
  • TDR Targets ID: 1311912
  • Name: N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl ]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
  • MW: 424.511 | Formula: C24H29FN4O2
  • H donors: 1 H acceptors: 2 LogP: 4.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1CCN(CC1)CCCNC(=O)c1ccc2c(c1)oc(n2)C(C)C
  • InChi: 1S/C24H29FN4O2/c1-17(2)24-27-21-9-4-18(16-22(21)31-24)23(30)26-10-3-11-28-12-14-29(15-13-28)20-7-5-19(25)6-8-20/h4-9,16-17H,3,10-15H2,1-2H3,(H,26,30)
  • InChiKey: JUNDPXOSGLHYPT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-isopropyl-1,3-benzoxazole-6-carboxamide
  • N-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-2-isopropyl-1,3-benzoxazole-6-carboxamide
  • G706-1920
  • NCGC00133095-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Loa Loa (eye worm) hypothetical protein 0.1329 1 1
Onchocerca volvulus 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Echinococcus granulosus aldo keto reductase 0.1329 1 1
Echinococcus multilocularis aldo keto reductase 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Loa Loa (eye worm) oxidoreductase 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.1329 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1329 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.1329 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1329 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase 0.1329 1 1
Entamoeba histolytica aldose reductase, putative 0.1329 1 1
Echinococcus granulosus aldo keto reductase 0.1329 1 1
Entamoeba histolytica aldose reductase, putative 0.1329 1 1
Loa Loa (eye worm) oxidoreductase 0.1329 1 1
Schistosoma mansoni aldo-keto reductase 0.1329 1 1
Trypanosoma brucei prostaglandin f synthase 0.1329 1 1
Onchocerca volvulus 0.1329 1 1
Echinococcus granulosus hypothetical protein 0.1329 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.1329 1 1
Entamoeba histolytica aldose reductase, putative 0.1329 1 1
Schistosoma mansoni potassium channel beta 0.0385 0.2793 0.2793
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Onchocerca volvulus 0.1329 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0314 0.0314
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.1329 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0314 0.0314
Schistosoma mansoni aldo-keto reductase 0.1329 1 1
Echinococcus multilocularis aldo keto reductase 0.1329 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1329 1 1
Echinococcus granulosus aldehyde reductase 0.0944 0.7061 0.7061
Loa Loa (eye worm) oxidoreductase 0.1329 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0314 0.0314
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0169 0.0169
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Brugia malayi NADH-dependent xylose reductase 0.0385 0.2793 0.2793
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0944 0.7061 0.5922
Giardia lamblia Aldose reductase 0.1329 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0955 0.0955
Onchocerca volvulus 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.1329 1 1
Schistosoma mansoni pol-related 0.1329 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0385 0.2793 0.5
Plasmodium vivax aldehyde reductase, putative 0.0385 0.2793 0.5
Giardia lamblia Aldose reductase 0.1329 1 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.0955 0.0955
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1329 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0385 0.2793 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Echinococcus multilocularis aldo keto reductase 0.1329 1 1
Trypanosoma cruzi aldo-keto reductase 0.1329 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0385 0.2793 0.2793
Toxoplasma gondii aldose reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0385 0.2793 0.2793
Mycobacterium ulcerans oxidoreductase 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0385 0.2793 0.2793
Loa Loa (eye worm) oxidoreductase 0.1329 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Loa Loa (eye worm) oxidoreductase 0.1329 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.1329 1 1
Onchocerca volvulus 0.1329 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1329 1 1
Leishmania major prostaglandin f synthase, putative 0.1329 1 1
Echinococcus multilocularis aldehyde reductase 0.0944 0.7061 0.7061
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0314 0.0314
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.1329 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1329 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0169 0.0169
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0955 0.0955
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0169 0.0169
Plasmodium falciparum aldo-keto reductase, putative 0.0385 0.2793 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0385 0.2793 0.2793
Leishmania major aldo-keto reductase-like protein 0.1329 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0385 0.2793 0.2793
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1329 1 1
Echinococcus granulosus aldo keto reductase 0.1329 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1329 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1329 1 1
Onchocerca volvulus 0.1329 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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