Detailed information for compound 990591

Basic information

Technical information
  • TDR Targets ID: 990591
  • Name: ethyl 2-[(6-nitro-1,3-benzothiazol-2-yl)amino ]-2-oxoacetate
  • MW: 295.271 | Formula: C11H9N3O5S
  • H donors: 1 H acceptors: 5 LogP: 2.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(=O)Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
  • InChi: 1S/C11H9N3O5S/c1-2-19-10(16)9(15)13-11-12-7-4-3-6(14(17)18)5-8(7)20-11/h3-5H,2H2,1H3,(H,12,13,15)
  • InChiKey: NZILSSCNFHBUCO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxo-acetate
  • 2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid ethyl ester
  • 2-keto-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]acetic acid ethyl ester
  • ethyl 2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxo-ethanoate
  • BAS 02064466
  • N-(6-Nitro-benzothiazol-2-yl)-oxalamic acid ethyl ester
  • BIM-0046435.P001
  • ZINC02310133
  • CBMicro_046481
  • ST5011879

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis ATP phosphoribosyltransferase HisG Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans ATP phosphoribosyltransferase Get druggable targets OG5_129102 All targets in OG5_129102
Candida albicans ATP phosphoribosyltransferase Get druggable targets OG5_129102 All targets in OG5_129102
Mycobacterium ulcerans ATP phosphoribosyltransferase Get druggable targets OG5_129102 All targets in OG5_129102
Mycobacterium tuberculosis ATP phosphoribosyltransferase HisG Get druggable targets OG5_129102 All targets in OG5_129102
Mycobacterium leprae Probable ATP phosphoribosyltransferase HisG Get druggable targets OG5_129102 All targets in OG5_129102
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
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0746 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0 0.5
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0746 1
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0746 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0746 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0746 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0746 0.5
Mycobacterium ulcerans ATP phosphoribosyltransferase 0.0424 0.9104 0.5
Brugia malayi hypothetical protein 0.0218 0.45 0.45
Trypanosoma brucei protein kinase, putative 0.005 0.0746 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0746 1
Brugia malayi MAP kinase sur-1 0.005 0.0746 0.0746
Mycobacterium leprae Probable ATP phosphoribosyltransferase HisG 0.0424 0.9104 0.5
Loa Loa (eye worm) POT family protein 0.0121 0.2329 0.5175
Mycobacterium tuberculosis ATP phosphoribosyltransferase HisG 0.0424 0.9104 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0746 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0746 0.1658
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0746 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0746 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0016 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0746 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0746 1
Brugia malayi sulfakinin receptor protein 0.0218 0.45 0.45
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0746 0.5
Brugia malayi POT family protein 0.0121 0.2329 0.2329
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0746 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0746 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.45 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0746 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0746 0.5
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0746 1
Onchocerca volvulus 0.0016 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.9 uM Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry ChEMBL. 18778048
Inhibition (binding) Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli TB1 cells using p-NPP as substrate at 40 uM ChEMBL. 22583779
Inhibition (binding) = 39 % Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production at 10 uM by spectrophotometry ChEMBL. 18778048

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

2 literature references were collected for this gene.

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