Detailed information for compound 1812653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.003 | Formula: C7H9Cl2NO6P2
  • H donors: 5 H acceptors: 6 LogP: -0.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1NC(P(=O)(O)O)P(=O)(O)O)Cl
  • InChi: 1S/C7H9Cl2NO6P2/c8-4-2-1-3-5(9)6(4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
  • InChiKey: KGPZOMGTNDRRAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Zea mays Glutamine synthetase, chloroplastic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01915 glutamine synthetase [EC6.3.1.2], putative Get druggable targets OG5_127569 All targets in OG5_127569
Candida albicans likely glutamine synthetase similar to S. cerevisiae GLN1 (YPR035W) Get druggable targets OG5_127569 All targets in OG5_127569
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) Get druggable targets OG5_127569 All targets in OG5_127569
Brugia malayi glutamine synthetase Get druggable targets OG5_127569 All targets in OG5_127569
Trypanosoma cruzi glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Leishmania donovani glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Echinococcus multilocularis glutamine synthetase Get druggable targets OG5_127569 All targets in OG5_127569
Trypanosoma congolense glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Trypanosoma cruzi glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Leishmania braziliensis glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Trypanosoma brucei gambiense glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Leishmania major glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Candida albicans likely glutamine synthetase similar to S. cerevisiae GLN1 (YPR035W) Get druggable targets OG5_127569 All targets in OG5_127569
Trypanosoma brucei glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Leishmania mexicana glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Leishmania infantum glutamine synthetase, putative Get druggable targets OG5_127569 All targets in OG5_127569
Echinococcus granulosus glutamine synthetase Get druggable targets OG5_127569 All targets in OG5_127569
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii glutamine synthetase, type I, putative Glutamine synthetase, chloroplastic   423 aa 342 aa 22.8 %
Neospora caninum Glutamine synthetase (EC 6.3.1.2), related Glutamine synthetase, chloroplastic   423 aa 346 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0138 0.7067 0.6784
Mycobacterium ulcerans glutamine synthetase 0.0089 0.3146 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.6406 1
Trypanosoma cruzi glutamine synthetase, putative 0.0138 0.7067 0.5
Plasmodium vivax glutamine synthetase, putative 0.0089 0.3146 0.5
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0089 0.3146 0.5
Brugia malayi PAS domain containing protein 0.006 0.088 0.1705
Loa Loa (eye worm) hypothetical protein 0.0114 0.52 0.63
Onchocerca volvulus 0.013 0.6406 1
Leishmania major glutamine synthetase, putative 0.0138 0.7067 0.5
Trypanosoma brucei glutamine synthetase, putative 0.0138 0.7067 0.5
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0089 0.3146 0.5
Echinococcus multilocularis glutamine synthetase 0.0138 0.7067 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.5158 0.6173
Trypanosoma cruzi glutamine synthetase, putative 0.0138 0.7067 0.5
Plasmodium falciparum glutamine synthetase, putative 0.0089 0.3146 0.5
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0114 0.5158 1
Echinococcus granulosus glutamine synthetase 0.0138 0.7067 1
Toxoplasma gondii glutamine synthetase, type I, putative 0.0089 0.3146 0.5
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0089 0.3146 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (functional) Growth inhibition of Arabidopsis thaliana suspension cultured cells assessed as reduction in dry weight increase measured 8 days after compound incubation ChEMBL. 18399639
IC50 (binding) = 3.951 Inhibition of Arabidopsis thaliana P5C assessed as reduction in NADH oxidation incubated at 35 degC up to 10 min ChEMBL. 18399639
IC50 (binding) = 4.824 Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control ChEMBL. 19697446
IC50 (binding) = 0.112 mM Inhibition of Arabidopsis thaliana P5C assessed as reduction in NADH oxidation incubated at 35 degC up to 10 min ChEMBL. 18399639
IC50 (binding) = 15 uM Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production after 20 min by malachite green assay relative to control ChEMBL. 19697446
Inhibition (binding) = 81.1 % Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutamate as substrate assessed as inorganic phosphate production at 1 mM after 20 min by malachite green assay relative to control ChEMBL. 19697446

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

1 literature reference was collected for this gene.

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