Detailed information for compound 667710

Basic information

Technical information
  • TDR Targets ID: 667710
  • Name: 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethylpy razol-1-yl)ethanone
  • MW: 323.185 | Formula: C14H15BrN2O2
  • H donors: 0 H acceptors: 2 LogP: 3.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)Br)OCC(=O)n1nc(cc1C)C
  • InChi: 1S/C14H15BrN2O2/c1-9-4-5-13(12(15)6-9)19-8-14(18)17-11(3)7-10(2)16-17/h4-7H,8H2,1-3H3
  • InChiKey: FIWKTLUWUAWDED-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-bromo-4-methyl-phenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
  • 2-(2-bromo-4-methylphenoxy)-1-(3,5-dimethyl-1-pyrazolyl)ethanone
  • ST039811
  • ARONIS001068
  • ZINC00142318
  • MLS000112140
  • SMR000108056
  • AN-329/40805513
  • EU-0014365

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis myo inositol monophosphatase, putative 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
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 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
Trichomonas vaginalis myo inositol monophosphatase, 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 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
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, 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
Neospora caninum hypothetical protein 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
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 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
Leishmania infantum 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
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Inositol-1 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
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 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
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 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
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 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
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 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
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 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
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 inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus ectonucleotide 0.0083 0.2553 0.8134
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0098 0.3138 0.4211
Loa Loa (eye worm) hypothetical protein 0.0098 0.3138 0.3138
Echinococcus multilocularis Endonuclease G 0.0059 0.1651 0.5262
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0059 0.1651 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.1102 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1505 0.4795
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Trypanosoma brucei endonuclease G, putative 0.0059 0.1651 1
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1102 0.3513
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1505 0.2019
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1505 0.4795
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.1102 0.1479
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0098 0.3138 0.4211
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.1102 0.5
Schistosoma mansoni inositol monophosphatase 0.0045 0.1102 0.1479
Schistosoma mansoni endonuclease related 0.0059 0.1651 0.2216
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1102 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1102 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.3138 0.3138
Loa Loa (eye worm) inositol-1 0.0045 0.1102 0.1102
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Trypanosoma brucei endonuclease G, putative 0.0059 0.1651 1
Brugia malayi Inositol-1 0.0045 0.1102 0.1102
Loa Loa (eye worm) hypothetical protein 0.0098 0.3138 0.3138
Onchocerca volvulus 0.0098 0.3138 0.4211
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0098 0.3138 0.4211
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0926 1
Trypanosoma cruzi endonuclease G, putative 0.0059 0.1651 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1102 0.6675
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0059 0.1651 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0083 0.2553 0.8134
Trypanosoma cruzi endonuclease G, putative 0.0059 0.1651 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0212 0.7453 0.7453
Trypanosoma brucei endonuclease G, putative 0.0059 0.1651 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0098 0.3138 0.3138
Echinococcus multilocularis ectonucleotide 0.0083 0.2553 0.8134
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1102 0.3513
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0926 0.5
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0059 0.1651 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1102 0.5
Schistosoma mansoni hypothetical protein 0.0212 0.7453 1
Brugia malayi endonuclease G, mitochondrial precursor 0.0059 0.1651 0.1651
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0059 0.1651 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.2553 0.2553
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1505 0.1505
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0015 0 0.5
Brugia malayi Thrombospondin type 1 domain containing protein 0.0212 0.7453 0.7453
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.1102 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1102 0.6675
Onchocerca volvulus 0.0212 0.7453 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1505 0.4795
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0015 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1505 0.4795
Leishmania major endonuclease G, putative 0.0059 0.1651 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1505 0.2019
Onchocerca volvulus 0.0098 0.3138 0.4211
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1505 0.1505
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0098 0.3138 0.4211
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0083 0.2553 0.8134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1505 0.2019
Echinococcus granulosus Endonuclease G 0.0059 0.1651 0.5262
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0098 0.3138 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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