Detailed information for compound 1452507

Basic information

Technical information
  • TDR Targets ID: 1452507
  • Name: [2-[(2-chloro-4-fluorophenyl)amino]-2-oxoethy l] 3-furan-2-ylprop-2-enoate
  • MW: 323.704 | Formula: C15H11ClFNO4
  • H donors: 1 H acceptors: 2 LogP: 2.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1Cl)F)COC(=O)/C=C/c1ccco1
  • InChi: 1S/C15H11ClFNO4/c16-12-8-10(17)3-5-13(12)18-14(19)9-22-15(20)6-4-11-2-1-7-21-11/h1-8H,9H2,(H,18,19)/b6-4+
  • InChiKey: GQFMQPGIKJNPNL-GQCTYLIASA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-chloro-4-fluorophenyl)amino]-2-oxoethyl] (E)-3-furan-2-ylprop-2-enoate
  • [2-[(2-chloro-4-fluoro-phenyl)amino]-2-oxo-ethyl] 3-(2-furyl)prop-2-enoate
  • [2-[(2-chloro-4-fluoro-phenyl)amino]-2-oxo-ethyl] (E)-3-(2-furyl)prop-2-enoate
  • 3-(2-furyl)prop-2-enoic acid [2-[(2-chloro-4-fluorophenyl)amino]-2-oxoethyl] ester
  • (E)-3-(2-furyl)prop-2-enoic acid [2-[(2-chloro-4-fluorophenyl)amino]-2-oxoethyl] ester
  • 3-(2-furyl)acrylic acid [2-[(2-chloro-4-fluoro-phenyl)amino]-2-keto-ethyl] ester
  • (E)-3-(2-furyl)acrylic acid [2-[(2-chloro-4-fluoro-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(2-chloro-4-fluoro-phenyl)amino]-2-oxo-ethyl] 3-furan-2-ylprop-2-enoate
  • [2-[(2-chloro-4-fluoro-phenyl)amino]-2-oxo-ethyl] (E)-3-furan-2-ylprop-2-enoate
  • ZINC03276236
  • MLS001017844
  • T0506-5037
  • SMR000354147

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 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
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 1 1
Trypanosoma brucei unspecified product 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 36.61 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8048 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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