Detailed information for compound 1532153

Basic information

Technical information
  • TDR Targets ID: 1532153
  • Name: O1-methyl O3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
  • MW: 332.265 | Formula: C15H12N2O7
  • H donors: 1 H acceptors: 5 LogP: 1.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OCC(=O)c1[nH]ccc1
  • InChi: 1S/C15H12N2O7/c1-23-14(19)9-5-10(7-11(6-9)17(21)22)15(20)24-8-13(18)12-3-2-4-16-12/h2-7,16H,8H2,1H3
  • InChiKey: ILUJXLSJPGCKQB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-nitrobenzene-1,3-dicarboxylic acid O1-methyl O3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl] ester
  • 5-nitrobenzene-1,3-dicarboxylic acid O3-[2-keto-2-(1H-pyrrol-2-yl)ethyl] O1-methyl ester
  • T5493079
  • ZINC07780053

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota 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
Schistosoma mansoni DNA polymerase eta 0.0023 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 0.5
Onchocerca volvulus 0.0011 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 1 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0011 0 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 1 1
Leishmania major DNA polymerase eta, putative 0.0023 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 1 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Echinococcus granulosus dna polymerase eta 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 0.5
Trypanosoma brucei unspecified product 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.