Detailed information for compound 1888422

Basic information

Technical information
  • TDR Targets ID: 1888422
  • Name: [2-[(2-chloro-5-methylsulfonylphenyl)amino]-2 -oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylid eneamino]oxyacetate
  • MW: 482.891 | Formula: C20H19ClN2O8S
  • H donors: 1 H acceptors: 4 LogP: 2.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)C)CO/N=C(/c1ccc2c(c1)OCO2)\C
  • InChi: 1S/C20H19ClN2O8S/c1-12(13-3-6-17-18(7-13)30-11-29-17)23-31-10-20(25)28-9-19(24)22-16-8-14(32(2,26)27)4-5-15(16)21/h3-8H,9-11H2,1-2H3,(H,22,24)/b23-12+
  • InChiKey: IIZMWBIQMZEUEL-FSJBWODESA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-chloro-5-methylsulfonyl-phenyl)amino]-2-oxo-ethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
  • 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetic acid [2-[(2-chloro-5-methylsulfonylphenyl)amino]-2-oxoethyl] ester
  • 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetic acid [2-[(2-chloro-5-mesyl-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(2-chloro-5-methylsulfonyl-phenyl)amino]-2-oxo-ethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyethanoate
  • T5544581

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1639 0.5
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.3484 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.3484 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.1639 0.4704
Entamoeba histolytica Flap nuclease, putative 0.0031 0.3484 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1639 0.4704
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.1639 0.3433
Echinococcus multilocularis dna polymerase eta 0.0023 0.1639 0.3433
Echinococcus granulosus dna polymerase eta 0.0023 0.1639 0.3433
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.3484 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Schistosoma mansoni flap endonuclease-1 0.0028 0.28 0.4243
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.3484 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1639 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.5684 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Loa Loa (eye worm) hypothetical protein 0.0041 0.5684 0.5371
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1639 0.1035
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1639 0.4704
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1639 0.3433
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.3484 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1639 0.5
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.3484 1
Brugia malayi Flap endonuclease-1 0.0031 0.3484 0.3013
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1639 0.1926
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.3484 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1639 0.3433
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1639 0.1926
Echinococcus granulosus flap endonuclease 1 0.0031 0.3484 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5684 0.5371
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1639 0.4704
Schistosoma mansoni DNA polymerase eta 0.0023 0.1639 0.1926
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1639 0.3433
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.3484 0.3013
Plasmodium falciparum flap endonuclease 1 0.0031 0.3484 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1639 0.5
Echinococcus multilocularis flap endonuclease 1 0.0031 0.3484 1
Trypanosoma brucei unspecified product 0.0023 0.1639 0.4704
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1639 0.4704
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1639 0.1035
Loa Loa (eye worm) hypothetical protein 0.0023 0.1639 0.1035
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1639 0.1035

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 3.5481 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
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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