Detailed information for compound 1336720

Basic information

Technical information
  • TDR Targets ID: 1336720
  • Name: [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoe thyl] 5-chloro-2-methoxybenzoate
  • MW: 350.754 | Formula: C16H15ClN2O5
  • H donors: 1 H acceptors: 3 LogP: 2.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)OCC(=O)NC(=O)c1cccn1C)Cl
  • InChi: 1S/C16H15ClN2O5/c1-19-7-3-4-12(19)15(21)18-14(20)9-24-16(22)11-8-10(17)5-6-13(11)23-2/h3-8H,9H2,1-2H3,(H,18,20,21)
  • InChiKey: FJUXYTXSSDFLTN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxo-ethyl] 5-chloro-2-methoxy-benzoate
  • 5-chloro-2-methoxybenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester
  • 5-chloro-2-methoxy-benzoic acid [2-keto-2-[(1-methylpyrrole-2-carbonyl)amino]ethyl] ester
  • [2-[(1-methylpyrrol-2-yl)carbonylamino]-2-oxo-ethyl] 5-chloro-2-methoxy-benzoate
  • ZINC02656842
  • T5247887
  • SMR000153097
  • MLS000565930

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.498
Onchocerca volvulus 0.0043 0.1435 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2642 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.1435 0.498
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.498
Mycobacterium leprae Probable lipase LipE 0.0043 0.1435 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1435 0.498
Mycobacterium ulcerans hypothetical protein 0.0043 0.1435 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1435 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0161 0.0509
Schistosoma mansoni cpg binding protein 0.0035 0.1114 0.4154
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1435 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.498
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1435 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1435 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Loa Loa (eye worm) RNA binding protein 0.0076 0.2642 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0133 0.0927
Echinococcus granulosus cpg binding protein 0.0037 0.1186 0.4131
Leishmania major hypothetical protein, conserved 0.0043 0.1435 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0238 0.0311
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1435 0.5136
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2642 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1435 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2642 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.498
Echinococcus multilocularis cpg binding protein 0.0037 0.1186 0.4131
Mycobacterium ulcerans lipase LipD 0.0043 0.1435 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1435 1
Schistosoma mansoni cpg binding protein 0.0037 0.1186 0.443
Brugia malayi beta-lactamase 0.0043 0.1435 0.499
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Brugia malayi TAR-binding protein 0.0076 0.2642 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.2535 0.959
Brugia malayi CXXC zinc finger family protein 0.0035 0.1114 0.3655
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2248 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1435 0.499
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1435 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Onchocerca volvulus 0.0043 0.1435 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1435 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1435 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1435 0.5384
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.498
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1435 0.5384
Brugia malayi beta-lactamase family protein 0.0043 0.1435 0.499
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1435 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1114 0.3642
Schistosoma mansoni cpg binding protein 0.0037 0.1186 0.443
Trichomonas vaginalis esterase, putative 0.0043 0.1435 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2642 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1435 0.5
Onchocerca volvulus 0.0043 0.1435 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1435 0.5136
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0133 0.0927
Trichomonas vaginalis helicase, putative 0.0008 0.0133 0.0927
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0133 0.0927
Loa Loa (eye worm) hypothetical protein 0.0043 0.1435 0.498
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2642 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2642 1
Brugia malayi beta-lactamase family protein 0.0043 0.1435 0.499
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1435 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1435 0.5
Brugia malayi RNA binding protein 0.0076 0.2642 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0238 0.0311
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0133 0.0927

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 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) 3.9811 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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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