Detailed information for compound 1457440

Basic information

Technical information
  • TDR Targets ID: 1457440
  • Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1 -ylprop-1-en-2-yl]-2-fluorobenzamide
  • MW: 417.272 | Formula: C20H18BrFN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)/C=C(/C(=O)N1CCCC1)\NC(=O)c1ccccc1F
  • InChi: 1S/C20H18BrFN2O2/c21-15-9-7-14(8-10-15)13-18(20(26)24-11-3-4-12-24)23-19(25)16-5-1-2-6-17(16)22/h1-2,5-10,13H,3-4,11-12H2,(H,23,25)/b18-13-
  • InChiKey: MRWIXRGKPDWRDG-AQTBWJFISA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(Z)-2-(4-bromophenyl)-1-(pyrrolidine-1-carbonyl)vinyl]-2-fluoro-benzamide
  • N-[(Z)-2-(4-bromophenyl)-1-(oxo-1-pyrrolidinylmethyl)vinyl]-2-fluorobenzamide
  • N-[(Z)-1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-yl-prop-1-en-2-yl]-2-fluoro-benzamide
  • ZINC04862822
  • MLS000687634
  • SMR000283405
  • STOCK2S-03528
  • BAS 01851033
  • N-[2-(4-Bromo-phenyl)-1-(pyrrolidine-1-carbonyl)-vinyl]-2-fluoro-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E 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
Leishmania major hypothetical protein, conserved 0.0944 0.3194 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0506 0.126 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trypanosoma cruzi target of rapamycin kinase 3 0.0506 0.126 0.3671
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0422 0.0889 0.5222
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0285 0.0286 0.0286
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0506 0.126 0.3831
Schistosoma mansoni fkbp-rapamycin associated protein 0.0285 0.0286 0.0858
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0506 0.126 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0285 0.0286 0.168
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0285 0.0286 0.0858
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Loa Loa (eye worm) hypothetical protein 0.0285 0.0286 0.168
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0285 0.0286 0.0695
Trichomonas vaginalis PIKK family atypical protein kinase 0.0285 0.0286 0.168
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0506 0.126 0.6526
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0506 0.126 0.3671
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0975 0.3331 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0422 0.0889 0.2537
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Loa Loa (eye worm) hypothetical protein 0.0318 0.043 0.2526
Echinococcus multilocularis serine protein kinase ATM 0.0422 0.0889 0.0889
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Loa Loa (eye worm) phosphatidylinositol 3 0.0606 0.1702 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0285 0.0286 0.168
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0506 0.126 0.3671
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0506 0.126 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Giardia lamblia GTOR 0.0506 0.126 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0975 0.3331 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0285 0.0286 0.168
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Leishmania major phosphatidylinositol 3-kinase, putative 0.0506 0.126 0.3831
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0385 0.0728 0.4536
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0422 0.0889 0.3608
Echinococcus granulosus serine protein kinase ATM 0.0422 0.0889 0.0889
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2485 1 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0975 0.3331 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0606 0.1702 0.524
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0422 0.0889 0.2668
Trichomonas vaginalis PIKK family atypical protein kinase 0.0318 0.043 0.2526
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0506 0.126 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0975 0.3331 0.3331
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0324 0.0459 0.1223
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0422 0.0889 0.2668
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0506 0.126 0.126
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0285 0.0286 0.0286
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0506 0.126 0.3831
Entamoeba histolytica hypothetical protein 0.0422 0.0889 0.6189
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0506 0.126 0.3831
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0506 0.126 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0285 0.0286 0.168
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0506 0.126 0.3783
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0285 0.0286 0.168
Loa Loa (eye worm) hypothetical protein 0.0324 0.0459 0.2697
Trichomonas vaginalis conserved hypothetical protein 0.0318 0.043 0.2526
Loa Loa (eye worm) phosphatidylinositol 3 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0506 0.126 0.126
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0975 0.3331 0.3331
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0506 0.126 0.3783
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0606 0.1702 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0606 0.1702 1
Toxoplasma gondii FATC domain-containing protein 0.0422 0.0889 0.5528
Trypanosoma cruzi hypothetical protein, conserved 0.0847 0.2764 0.8269
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0975 0.3331 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0506 0.126 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.126 0.7404
Trichomonas vaginalis PIKK family atypical protein kinase 0.0385 0.0728 0.4276

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0026 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (binding) = 39.8107 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum 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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