Detailed information for compound 1483501

Basic information

Technical information
  • TDR Targets ID: 1483501
  • Name: [2-[(2-chloro-4-nitrophenyl)amino]-2-oxoethyl ] 1-oxidopyridin-1-ium-3-carboxylate
  • MW: 351.699 | Formula: C14H10ClN3O6
  • H donors: 1 H acceptors: 5 LogP: 1.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1Cl)[N+](=O)[O-])COC(=O)c1ccc[n+](c1)[O-]
  • InChi: 1S/C14H10ClN3O6/c15-11-6-10(18(22)23)3-4-12(11)16-13(19)8-24-14(20)9-2-1-5-17(21)7-9/h1-7H,8H2,(H,16,19)
  • InChiKey: NKIPVDSATFHILU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(2-chloro-4-nitro-phenyl)amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-3-carboxylate
  • 1-oxido-3-pyridin-1-iumcarboxylic acid [2-[(2-chloro-4-nitrophenyl)amino]-2-oxoethyl] ester
  • 1-oxidopyridin-1-ium-3-carboxylic acid [2-[(2-chloro-4-nitro-phenyl)amino]-2-keto-ethyl] ester
  • T0520-3679
  • ZINC06566629

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 5, group A, member 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 5, group A, member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus multilocularis FTZ F1 alpha Get druggable targets OG5_131813 All targets in OG5_131813
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma japonicum ko:K08027 nuclear receptor, subfamily 5, group A, member 2, putative Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus multilocularis FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus granulosus FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus granulosus FTZ F1 alpha Get druggable targets OG5_149993 All targets in OG5_149993
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein nuclear receptor subfamily 5, group A, member 2 469 aa 431 aa 22.5 %
Echinococcus granulosus FTZ F1 nuclear receptor protein nuclear receptor subfamily 5, group A, member 1 461 aa 460 aa 32.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0412 0.0569 0.0569
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1962 0.3616 0.4639
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.2709 0.5085 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1962 0.3616 0.3616
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.3414 0.6471 0.6471
Plasmodium vivax hypothetical protein, conserved 0.0705 0.1145 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0705 0.1145 0.1145
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1962 0.3616 0.3616
Loa Loa (eye worm) hypothetical protein 0.0705 0.1145 0.1145
Brugia malayi prolyl oligopeptidase family protein 0.0705 0.1145 0.1145
Entamoeba histolytica prolyl oligopeptidase family protein 0.0705 0.1145 0.5
Loa Loa (eye worm) hypothetical protein 0.0705 0.1145 0.1145
Entamoeba histolytica prolyl oligopeptidase family protein 0.0705 0.1145 0.5
Brugia malayi hypothetical protein 0.1257 0.2229 0.2229
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.1591 0.2887 0.3271
Echinococcus granulosus prolyl endopeptidase 0.3414 0.6471 0.6471
Echinococcus granulosus acylamino acid releasing enzyme 0.0705 0.1145 0.1145
Trypanosoma brucei oligopeptidase b 0.1591 0.2887 0.3271
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.1591 0.2887 0.3271
Brugia malayi prolyl oligopeptidase family protein 0.3414 0.6471 0.6471
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.3414 0.6471 1
Trypanosoma cruzi oligopeptidase b 0.1591 0.2887 0.3271
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1962 0.3616 0.4639
Brugia malayi prolyl oligopeptidase family protein 0.0705 0.1145 0.1145
Trypanosoma cruzi oligopeptidase b 0.1591 0.2887 0.3271
Trypanosoma brucei prolyl oligopeptidase, putative 0.1591 0.2887 0.3271
Plasmodium falciparum peptidase, putative 0.0705 0.1145 0.5
Loa Loa (eye worm) hypothetical protein 0.3414 0.6471 0.6471
Trichomonas vaginalis conserved hypothetical protein 0.0705 0.1145 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0705 0.1145 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0412 0.0569 0.0569
Loa Loa (eye worm) prolyl oligopeptidase 0.0705 0.1145 0.1145
Giardia lamblia Alanyl dipeptidyl peptidase 0.0705 0.1145 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0705 0.1145 0.1145
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1962 0.3616 0.4639
Giardia lamblia Alanyl dipeptidyl peptidase 0.0705 0.1145 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0705 0.1145 0.5
Echinococcus granulosus FTZ F1 alpha 0.0489 0.0719 0.0719
Echinococcus granulosus Dipeptidyl peptidase 9 0.1962 0.3616 0.3616
Entamoeba histolytica prolyl oligopeptidase family protein 0.0705 0.1145 0.5
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.1591 0.2887 0.3271
Loa Loa (eye worm) hypothetical protein 0.1257 0.2229 0.2229
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.3414 0.6471 0.6471
Entamoeba histolytica hypothetical protein, conserved 0.0705 0.1145 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.1591 0.2887 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.5209 1 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0705 0.1145 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.5209 1 1
Trypanosoma cruzi prolyl endopeptidase 0.3414 0.6471 1
Brugia malayi prolyl oligopeptidase family protein 0.1962 0.3616 0.3616
Toxoplasma gondii prolyl endopeptidase 0.3414 0.6471 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1962 0.3616 0.2033
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.1591 0.2887 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0412 0.0569 0.0569
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0705 0.1145 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1962 0.3616 0.4639
Echinococcus multilocularis acylamino acid releasing enzyme 0.0705 0.1145 0.1145
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.1683 0.1683
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1962 0.3616 0.4639
Trypanosoma brucei prolyl endopeptidase 0.3414 0.6471 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.5209 1 1
Echinococcus multilocularis prolyl endopeptidase 0.3414 0.6471 0.6471
Loa Loa (eye worm) prolyl oligopeptidase 0.5209 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.5209 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.984 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 4.983 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 35.856 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 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

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.

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