Detailed information for compound 1535661

Basic information

Technical information
  • TDR Targets ID: 1535661
  • Name: N-(2,5-dimethoxyphenyl)-1-[2-(4-fluorophenyl) ethyl]-5-oxopyrrolidine-3-carboxamide
  • MW: 386.417 | Formula: C21H23FN2O4
  • H donors: 1 H acceptors: 2 LogP: 2.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)C1CC(=O)N(C1)CCc1ccc(cc1)F)OC
  • InChi: 1S/C21H23FN2O4/c1-27-17-7-8-19(28-2)18(12-17)23-21(26)15-11-20(25)24(13-15)10-9-14-3-5-16(22)6-4-14/h3-8,12,15H,9-11,13H2,1-2H3,(H,23,26)
  • InChiKey: ZOCMJIRCKALZKW-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(2,5-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide
  • N-(2,5-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide
  • N-(2,5-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-keto-pyrrolidine-3-carboxamide
  • ASN 13780808

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.3199 1
Trypanosoma brucei DNA polymerase eta, putative 0.0077 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.3199 0.1902
Leishmania major DNA polymerase eta, putative 0.0045 0.2893 0.1538
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.3199 0.1694
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.3199 0.1694
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.3199 0.1694
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.3199 0.1902
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Leishmania major DNA polymerase kappa, putative 0.0047 0.3199 0.1902
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.3199 0.1902
Trichomonas vaginalis rotamase, putative 0.004 0.1811 0.1315
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Echinococcus granulosus dna polymerase eta 0.0077 1 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1811 0.1315
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.3199 0.1902
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.3199 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Echinococcus multilocularis dna polymerase eta 0.0077 1 1
Schistosoma mansoni DNA polymerase eta 0.0077 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0047 0.3199 0.1694
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.3199 0.1902
Giardia lamblia DINP protein human, muc B family 0.0047 0.3199 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.2893 1
Echinococcus multilocularis dna polymerase kappa 0.0047 0.3199 0.1694
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.3199 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.3199 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.3199 0.3199
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.3199 0.5
Echinococcus granulosus dna polymerase kappa 0.0047 0.3199 0.1694
Leishmania major DNA polymerase eta, putative 0.0077 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.3199 0.3199
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.1601 0.1601
Trypanosoma brucei unspecified product 0.0047 0.3199 0.3199
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.2893 0.1538
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.3199 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0047 0.3199 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0047 0.3199 0.1694
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.3199 0.3199
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0047 0.3199 0.1694
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.3199 0.3199

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.3808 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 89.1251 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

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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