Detailed information for compound 1364860

Basic information

Technical information
  • TDR Targets ID: 1364860
  • Name: 3-[(4-fluorophenyl)methylcarbamoylamino]-N-[( 2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylbenz amide
  • MW: 476.543 | Formula: C27H29FN4O3
  • H donors: 3 H acceptors: 2 LogP: 3.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)c1ccc(c(c1)NC(=O)NCc1ccc(cc1)F)N1CCCC1
  • InChi: 1S/C27H29FN4O3/c1-35-25-7-3-2-6-21(25)18-29-26(33)20-10-13-24(32-14-4-5-15-32)23(16-20)31-27(34)30-17-19-8-11-22(28)12-9-19/h2-3,6-13,16H,4-5,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)
  • InChiKey: ZMPSDSWMALRBBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-fluorophenyl)methylcarbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-pyrrolidin-1-yl-benzamide
  • 3-[[[(4-fluorophenyl)methylamino]-oxomethyl]amino]-N-[(2-methoxyphenyl)methyl]-4-1-pyrrolidinylbenzamide
  • 3-[(4-fluorobenzyl)carbamoylamino]-N-(2-methoxybenzyl)-4-pyrrolidin-1-yl-benzamide
  • G545-0919
  • NCGC00131658-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica Flap nuclease, putative 0.0031 1 1
Echinococcus granulosus expressed protein 0.001 0.1535 0.1535
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 1 1
Echinococcus granulosus ferritin 0.001 0.1535 0.1535
Schistosoma mansoni ferritin light chain 0.001 0.1535 0.1746
Schistosoma mansoni ferritin 0.001 0.1535 0.1746
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 1 1
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.1535 0.5
Loa Loa (eye worm) flap endonuclease-1 0.0031 1 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 1 1
Trichomonas vaginalis ferritin, putative 0.001 0.1535 0.1535
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 1 1
Echinococcus multilocularis expressed protein 0.001 0.1535 0.1535
Schistosoma mansoni apoferritin-2 0.001 0.1535 0.1746
Schistosoma mansoni ferritin 0.001 0.1535 0.1746
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.1535 0.5
Echinococcus multilocularis ferritin 0.001 0.1535 0.1535
Giardia lamblia Flap structure-specific endonuclease 0.0031 1 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.1535 0.5
Plasmodium vivax flap endonuclease 1, putative 0.0031 1 1
Schistosoma mansoni apoferritin-2 0.001 0.1535 0.1746
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.1535 0.5
Treponema pallidum bacterioferrin (TpF1) 0.001 0.1535 0.5
Plasmodium falciparum flap endonuclease 1 0.0031 1 1
Echinococcus granulosus flap endonuclease 1 0.0031 1 1
Schistosoma mansoni ferritin light chain 0.001 0.1535 0.1746
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 1 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.1535 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.1535 0.5
Echinococcus multilocularis flap endonuclease 1 0.0031 1 1
Schistosoma mansoni ferritin 0.001 0.1535 0.1746
Schistosoma mansoni ferritin 0.001 0.1535 0.1746
Schistosoma mansoni flap endonuclease-1 0.0028 0.8794 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (binding) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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