Detailed information for compound 1460331

Basic information

Technical information
  • TDR Targets ID: 1460331
  • Name: N-[(3-ethoxyphenyl)methyl]-3-(phenylmethylcar bamoylamino)-4-pyrrolidin-1-ylbenzamide
  • MW: 472.579 | Formula: C28H32N4O3
  • H donors: 3 H acceptors: 2 LogP: 4.14 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cccc(c1)CNC(=O)c1ccc(c(c1)NC(=O)NCc1ccccc1)N1CCCC1
  • InChi: 1S/C28H32N4O3/c1-2-35-24-12-8-11-22(17-24)20-29-27(33)23-13-14-26(32-15-6-7-16-32)25(18-23)31-28(34)30-19-21-9-4-3-5-10-21/h3-5,8-14,17-18H,2,6-7,15-16,19-20H2,1H3,(H,29,33)(H2,30,31,34)
  • InChiKey: ABYNQESLXJTRDE-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[(3-ethoxyphenyl)methyl]-3-(phenylmethylcarbamoylamino)-4-pyrrolidin-1-yl-benzamide
  • N-[(3-ethoxyphenyl)methyl]-3-[[oxo-(phenylmethylamino)methyl]amino]-4-1-pyrrolidinylbenzamide
  • 3-(benzylcarbamoylamino)-N-(3-ethoxybenzyl)-4-pyrrolidin-1-yl-benzamide
  • G545-0954
  • NCGC00131680-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0047 0.0998 0.054
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0047 0.0998 0.5
Loa Loa (eye worm) FKBP5 protein 0.0344 0.9779 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0344 0.9779 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0047 0.0998 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0047 0.0998 0.054
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Leishmania major fk506-binding protein 1-like protein 0.0344 0.9779 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0346 0.9832 1
Schistosoma mansoni immunophilin 0.0352 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0047 0.0998 0.054
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0352 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0344 0.9779 1
Trypanosoma brucei hypothetical protein, conserved 0.0047 0.0998 0.054
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0047 0.0998 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0352 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0344 0.9779 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0344 0.9779 0.9946
Echinococcus multilocularis 0.0047 0.0998 0.0998
Echinococcus multilocularis fk506 binding protein 0.0344 0.9779 0.9779
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0344 0.9779 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0344 0.9779 1
Schistosoma mansoni fk506 binding protein 0.0047 0.0998 0.0998
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0344 0.9779 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0047 0.0998 0.054
Trichomonas vaginalis fk506-binding protein, putative 0.0344 0.9779 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0344 0.9779 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0344 0.9779 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.843 0.8547
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0344 0.9779 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0047 0.0998 0.085
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0344 0.9779 1
Onchocerca volvulus 0.0049 0.105 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0304 0.8599 0.8599
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0047 0.0998 0.054
Schistosoma mansoni hypothetical protein 0.0047 0.0998 0.0998
Echinococcus granulosus FK506 binding protein 2 0.0047 0.0998 0.0998
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0047 0.0998 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0344 0.9779 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0344 0.9779 0.9779
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0047 0.0998 0.0998
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0047 0.0998 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0047 0.0998 0.085
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0344 0.9779 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0352 1 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0047 0.0998 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0344 0.9779 0.9779
Brugia malayi hypothetical protein 0.003 0.0497 0.0331
Loa Loa (eye worm) hypothetical protein 0.0047 0.0998 0.054
Leishmania major peptidylprolyl isomerase-like protein 0.0344 0.9779 1
Schistosoma mansoni immunophilin 0.0304 0.8599 0.8599
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0047 0.0998 0.5
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0055 0.1218 0.1218
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0344 0.9779 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0304 0.8599 0.8599
Schistosoma mansoni immunophilin 0.0352 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0047 0.0998 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0047 0.0998 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0344 0.9779 1
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Trichomonas vaginalis immunophilin, putative 0.0344 0.9779 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0344 0.9779 1
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0047 0.0998 0.054
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0047 0.0998 0.054
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0047 0.0998 0.085

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (binding) = 31.6228 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) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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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