Detailed information for compound 1201984

Basic information

Technical information
  • TDR Targets ID: 1201984
  • Name: [2-[(2-chloro-5-nitrophenyl)amino]-2-oxoethyl ] 2-methoxyacetate
  • MW: 302.668 | Formula: C11H11ClN2O6
  • H donors: 1 H acceptors: 4 LogP: 1.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(NC(=O)COC(=O)COC)c(cc1)Cl
  • InChi: 1S/C11H11ClN2O6/c1-19-6-11(16)20-5-10(15)13-9-4-7(14(17)18)2-3-8(9)12/h2-4H,5-6H2,1H3,(H,13,15)
  • InChiKey: KJTXHNDFDMLMBQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-chloro-5-nitro-phenyl)amino]-2-oxo-ethyl] 2-methoxyacetate
  • 2-methoxyacetic acid [2-[(2-chloro-5-nitrophenyl)amino]-2-oxoethyl] ester
  • 2-methoxyacetic acid [2-[(2-chloro-5-nitro-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(2-chloro-5-nitro-phenyl)amino]-2-oxo-ethyl] 2-methoxyethanoate
  • T0508-9540
  • ZINC03525328
  • MLS001005788
  • SMR000384121

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.3792 0.3792
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1745 0.0769
Brugia malayi Latrophilin receptor protein 2 0.0034 0.1057 0.1057
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3105 0.229
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.2023 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.3565 0.2805
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.1057 0.037
Loa Loa (eye worm) hypothetical protein 0.0073 0.3792 0.3315
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.6148 0.6148
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.2023 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3105 0.229
Plasmodium falciparum glutathione reductase 0.0047 0.1988 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.7038 1
Leishmania major trypanothione reductase 0.0047 0.1988 0.4471
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.2023 0.4594
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.2365 0.1778
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.3565 1
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.3565 0.2805
Loa Loa (eye worm) acetyltransferase 0.0161 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.6201 0.8342
Schistosoma mansoni hypothetical protein 0.0073 0.3792 0.3058
Brugia malayi glutathione reductase 0.0047 0.1988 0.1988
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2365 0.1463
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.6148 0.6148
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2365 0.1516
Brugia malayi RNA binding protein 0.0063 0.3105 0.3105
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.6201 0.8342
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2365 0.1463
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.1988 0.108
Brugia malayi TAR-binding protein 0.0063 0.3105 0.3105
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.6201 0.8342
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.3565 0.3123
Echinococcus multilocularis tar DNA binding protein 0.0063 0.3105 0.229
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3105 0.229
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.2023 0.4594
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2365 0.1516
Loa Loa (eye worm) TAR-binding protein 0.0063 0.3105 0.2576
Loa Loa (eye worm) hypothetical protein 0.0034 0.1057 0.037
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.1747 0.8103
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.1988 0.1042
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.3565 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0161 1 1
Trypanosoma brucei trypanothione reductase 0.0047 0.1988 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.7038 1
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.1988 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.1057 0.1057
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.1988 0.9733
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.1747 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.1988 0.1373
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.1747 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2365 0.1463
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.6201 0.8342
Plasmodium falciparum thioredoxin reductase 0.0047 0.1988 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2365 0.1463
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2365 0.1463
Loa Loa (eye worm) RNA binding protein 0.0063 0.3105 0.2576
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.6148 0.5852
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.3105 0.2576
Echinococcus granulosus histone acetyltransferase KAT2B 0.0157 0.9683 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.3565 0.2805
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.2023 0.112
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3105 0.229
Toxoplasma gondii thioredoxin reductase 0.0047 0.1988 0.4471
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.7038 1
Echinococcus granulosus tar DNA binding protein 0.0063 0.3105 0.2374
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.3565 1
Brugia malayi hypothetical protein 0.0043 0.1745 0.1745
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.6201 0.8342
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0161 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.3105 0.3105
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.2365 0.2365
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.3565 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.7038 1
Schistosoma mansoni hypothetical protein 0.0043 0.1745 0.0769
Brugia malayi Thioredoxin reductase 0.0047 0.1988 0.1988
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3105 0.229
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.2023 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.1988 0.9733
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.3565 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1745 0.0797
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.3565 0.2908
Loa Loa (eye worm) glutathione reductase 0.0047 0.1988 0.1373
Brugia malayi hypothetical protein 0.0029 0.0713 0.0713
Mycobacterium tuberculosis Probable reductase 0.0107 0.6201 0.8342
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1745 0.0769
Loa Loa (eye worm) hypothetical protein 0.0106 0.6148 0.5852

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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

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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