Detailed information for compound 764339

Basic information

Technical information
  • TDR Targets ID: 764339
  • Name: 7-(difluoromethyl)-5-methyl-N-[4-(methylsulfa moyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine -2-carboxamide
  • MW: 396.372 | Formula: C15H14F2N6O3S
  • H donors: 2 H acceptors: 6 LogP: 1.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNS(=O)(=O)c1ccc(cc1)NC(=O)c1nn2c(n1)nc(cc2C(F)F)C
  • InChi: 1S/C15H14F2N6O3S/c1-8-7-11(12(16)17)23-15(19-8)21-13(22-23)14(24)20-9-3-5-10(6-4-9)27(25,26)18-2/h3-7,12,18H,1-2H3,(H,20,24)
  • InChiKey: OKWDYJUFZPMIIC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-Difluoromethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (4-methylsulfamoyl-phenyl)-amide
  • MLS000124089
  • SMR000124607
  • ZINC00815214
  • NCGC00101536-01
  • ST5286956
  • BAS 09530328

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.9054 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0404 0.0446
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.045 0.0053
Brugia malayi Inositol-1 0.0045 0.045 0.0497
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0952 0.0634
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0404 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.045 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.6179 0.6675
Schistosoma mansoni inositol monophosphatase 0.0045 0.045 0.8096
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0404 0.0149
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0637 0.0704
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.6179 1
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.5836 0.6279
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.045 0.0053
Onchocerca volvulus 0.0184 0.6179 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0637 0.0704
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.045 0.0053
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0404 1
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.045 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.045 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3446 0.3805
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.5836 0.6279
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0952 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0184 0.6179 0.6824
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0404 0.0572
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.5468 0.5853
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.045 0.084
Brugia malayi MH2 domain containing protein 0.0118 0.3446 0.3805
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0255 0.9054 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.5468 0.5853
Loa Loa (eye worm) hypothetical protein 0.0043 0.0404 0.0446
Loa Loa (eye worm) hypothetical protein 0.0043 0.0404 0.0446
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.045 0.084
Mycobacterium ulcerans lipase LipD 0.0043 0.0404 0.0572
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0404 0.0446
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0952 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.5468 0.5853
Loa Loa (eye worm) hypothetical protein 0.0043 0.0404 0.0446
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0184 0.6179 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0404 0.0446
Mycobacterium tuberculosis Conserved protein 0.0043 0.0404 0.0149
Mycobacterium ulcerans beta-lactamase 0.0043 0.0404 0.0572
Loa Loa (eye worm) hypothetical protein 0.0158 0.5107 0.5641
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.045 0.084
Brugia malayi hypoxia-induced factor 1 0.0146 0.4605 0.5086
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0404 0.0149
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0404 0.7268
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0404 0.0149
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0184 0.6179 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0404 0.0446
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0404 0.0572
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0255 0.9054 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.9054 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.045 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.9054 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.045 0.8096
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.6179 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.5468 0.5853
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0184 0.6179 0.6824
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.6179 0.6675
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0404 0.8838
Brugia malayi PAS domain containing protein 0.0047 0.0556 0.0614
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.045 0.0647
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3446 0.3805
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0404 0.0149
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.9054 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0404 0.0149
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0128 0.385 0.3686
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0952 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0404 0.0446
Loa Loa (eye worm) hypoxia-induced factor 1 0.0146 0.4605 0.5086
Brugia malayi beta-lactamase 0.0043 0.0404 0.0446
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.5468 0.5853
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.9054 1
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0054 0.006
Leishmania major hypothetical protein, conserved 0.0057 0.0952 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0404 0.0572
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.045 0.084
Onchocerca volvulus 0.0043 0.0404 0.0572
Brugia malayi beta-lactamase family protein 0.0043 0.0404 0.0446
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.5468 0.5853
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0637 0.0704
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0404 0.8838
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.6179 0.6675
Mycobacterium tuberculosis Conserved protein 0.0043 0.0404 0.0149
Onchocerca volvulus 0.0043 0.0404 0.0572
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0952 0.0634
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0404 0.7268
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.6179 0.6675
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0404 0.0149
Mycobacterium tuberculosis Conserved protein 0.0043 0.0404 0.0149
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.6179 0.6675
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.5468 0.5853
Mycobacterium leprae Probable lipase LipE 0.0043 0.0404 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0556 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0404 0.0446
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.6179 0.6675
Schistosoma mansoni single-minded 0.0047 0.0556 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.9054 1
Onchocerca volvulus Glucosylceramidase homolog 0.0167 0.5468 0.8839
Loa Loa (eye worm) beta-lactamase 0.0043 0.0404 0.0446
Loa Loa (eye worm) hypothetical protein 0.0049 0.0637 0.0704
Loa Loa (eye worm) inositol-1 0.0045 0.045 0.0497
Onchocerca volvulus 0.0043 0.0404 0.0572
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0404 0.0149
Brugia malayi hypothetical protein 0.0158 0.5107 0.5641

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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