Detailed information for compound 1739297

Basic information

Technical information
  • TDR Targets ID: 1739297
  • Name: ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamo ylsulfamoyl]-1-methylpyrazole-4-carboxylate
  • MW: 414.394 | Formula: C14H18N6O7S
  • H donors: 2 H acceptors: 7 LogP: 0.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cnn(c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C
  • InChi: 1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
  • InChiKey: BGNQYGRXEXDAIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-pyrazole-4-carboxylate
  • 5-[[[(4,6-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamoyl]-1-methyl-4-pyrazolecarboxylic acid ethyl ester
  • 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-pyrazole-4-carboxylic acid ethyl ester
  • 93697-74-6
  • AIDS223259
  • Pyrazosulfuron ethyl
  • 46323_RIEDEL
  • Ethyl 5-[(4,6-dimethoxy-2-pyrimidinyl)aminocarbonylaminosulfonyl]-1-methyl-1H-pyrazole-4-carboxylate
  • 1H-Pyrazole-4-carboxylic acid, 5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-, ethyl ester
  • Agreen
  • Ethyl 5-(4,6-dimethoxypyrimidin-2-ylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
  • NC-311
  • Pyrazosulfuron-ethyl
  • Sirius
  • 1H-Pyrazole-4-carboxylic acid, 5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, ethyl ester
  • AIDS-223259

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae acetolactate synthase catalytic subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) ILVBL protein Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma japonicum ko:K01651 acetolactate synthase [EC2.2.1.6], putative Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma mansoni acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma japonicum ko:K01651 acetolactate synthase [EC2.2.1.6], putative Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) Get druggable targets OG5_126899 All targets in OG5_126899
Candida albicans Acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) Get druggable targets OG5_126899 All targets in OG5_126899
Loa Loa (eye worm) thiamine pyrophosphate enzyme Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit Get druggable targets OG5_126899 All targets in OG5_126899
Candida albicans Acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_126899 All targets in OG5_126899
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein Get druggable targets OG5_126899 All targets in OG5_126899
Schistosoma mansoni acetolactate synthase Get druggable targets OG5_126899 All targets in OG5_126899
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) Get druggable targets OG5_126899 All targets in OG5_126899
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 acetolactate synthase 0.0114 0.7458 0.5
Mycobacterium ulcerans hypothetical protein 0.0133 1 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0076 0.2525 0.5
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0133 1 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0133 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0076 0.2525 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0133 1 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0133 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0133 1 0.5
Loa Loa (eye worm) ILVBL protein 0.008 0.3106 1
Schistosoma mansoni acetolactate synthase 0.0114 0.7458 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0076 0.2525 0.5
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0133 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 96 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 20 g/ha treated after 7 days transplanting ChEMBL. No reference
Activity (ADMET) = 99 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 3 days transplanting ChEMBL. No reference
Activity (ADMET) = 100 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 20 g/ha treated after 3 days transplanting ChEMBL. No reference
Activity (ADMET) = 100 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 7 days transplanting ChEMBL. No reference
Activity (ADMET) = 101 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 15 days transplanting ChEMBL. No reference
Activity (ADMET) = 101 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 10 days transplanting ChEMBL. No reference
Activity (ADMET) = 102 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 10 days transplanting ChEMBL. No reference
Activity (ADMET) = 104 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 7 days transplanting ChEMBL. No reference
Activity (ADMET) = 104 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 30 g/ha treated after 3 days transplanting ChEMBL. No reference
Activity (ADMET) = 104 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 20 g/ha treated after 3 days transplanting ChEMBL. No reference
Activity (ADMET) = 105 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as number of tillers at 30 g/ha treated after 15 days transplanting ChEMBL. No reference
Activity (ADMET) = 107 % Effect on Oryza sativa (rice) plant growth in transplanted Oryza sativa field assessed as plant height at 20 g/ha treated after 7 days transplanting ChEMBL. No reference
GI (ADMET) < 5 % Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay ChEMBL. No reference
Ki (binding) = 32 nM Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay ChEMBL. 23237384
MIC50 (functional) = 41.7 uM Antifungal activity against Saccharomyces cerevisiae after 72 hrs by broth microdilution assay ChEMBL. 23237384
MIC50 (functional) = 62 uM Antifungal activity against Candida albicans after 72 hrs by broth microdilution method ChEMBL. 23237384

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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