Detailed information for compound 1560791

Basic information

Technical information
  • TDR Targets ID: 1560791
  • Name: 4-[[4-[1-(2-fluorophenyl)-5-oxopyrrolidine-3- carbonyl]piperazin-1-yl]methyl]benzonitrile
  • MW: 406.453 | Formula: C23H23FN4O2
  • H donors: 0 H acceptors: 3 LogP: 1.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)C1CC(=O)N(C1)c1ccccc1F
  • InChi: 1S/C23H23FN4O2/c24-20-3-1-2-4-21(20)28-16-19(13-22(28)29)23(30)27-11-9-26(10-12-27)15-18-7-5-17(14-25)6-8-18/h1-8,19H,9-13,15-16H2
  • InChiKey: QTBDQCKZHOLNKK-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[[4-[1-(2-fluorophenyl)-5-oxo-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
  • 4-[[4-[[1-(2-fluorophenyl)-5-oxo-3-pyrrolidinyl]-oxomethyl]-1-piperazinyl]methyl]benzonitrile
  • 4-[[4-[1-(2-fluorophenyl)-5-keto-pyrrolidine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
  • 4-[[4-[1-(2-fluorophenyl)-5-oxo-pyrrolidin-3-yl]carbonylpiperazin-1-yl]methyl]benzonitrile
  • T5534090

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

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 dihydrofolate reductase 0.0176 0.0711 0.0711
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0608 0.5706 1
Echinococcus multilocularis thymidylate synthase 0.0432 0.3669 0.3669
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0608 0.5706 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0608 0.5706 0.5
Brugia malayi thymidylate synthase 0.0432 0.3669 1
Onchocerca volvulus 0.0432 0.3669 0.5
Schistosoma mansoni beta-hexosaminidase B 0.0183 0.0796 0.0289
Schistosoma mansoni beta-hexosaminidase B 0.0183 0.0796 0.0289
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0432 0.3669 1
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0183 0.0796 0.0289
Echinococcus granulosus beta hexosaminidase subunit beta 0.0183 0.0796 0.2171
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0183 0.0796 0.5
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0183 0.0796 0.0796
Echinococcus granulosus thymidylate synthase 0.0432 0.3669 1
Brugia malayi hypothetical protein 0.0205 0.105 0.1148
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0608 0.5706 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0183 0.0796 0.5
Echinococcus granulosus dihydrofolate reductase 0.0176 0.0711 0.1937
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0183 0.0796 0.5
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0183 0.0796 0.0289
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0608 0.5706 0.5
Mycobacterium ulcerans thymidylate synthase 0.0432 0.3669 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0608 0.5706 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0205 0.105 0.1148
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0432 0.3669 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0432 0.3669 1
Trichomonas vaginalis conserved hypothetical protein 0.0205 0.105 1
Loa Loa (eye worm) thymidylate synthase 0.0432 0.3669 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0183 0.0796 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0176 0.0711 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 10.3183 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 141.2538 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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