Detailed information for compound 1491173

Basic information

Technical information
  • TDR Targets ID: 1491173
  • Name: methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl] phenoxy]acetate
  • MW: 399.238 | Formula: C19H15BrN2O3
  • H donors: 0 H acceptors: 3 LogP: 4.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)COc1ccc(cc1)c1nccc(n1)c1ccc(cc1)Br
  • InChi: 1S/C19H15BrN2O3/c1-24-18(23)12-25-16-8-4-14(5-9-16)19-21-11-10-17(22-19)13-2-6-15(20)7-3-13/h2-11H,12H2,1H3
  • InChiKey: WVEVABVAPWDNEC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-[4-(4-bromophenyl)-2-pyrimidinyl]phenoxy]acetic acid methyl ester
  • 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]acetic acid methyl ester
  • methyl 2-[4-[4-(4-bromophenyl)pyrimidin-2-yl]phenoxy]ethanoate
  • Bionet1_003764
  • 11P-079
  • ZINC01387116

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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 granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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 granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus BC026374 protein S09 family 0.0044 0.0063 0.0238
Loa Loa (eye worm) hypothetical protein 0.006 0.0172 0.1105
Brugia malayi Carboxylesterase family protein 0.0044 0.0063 0.0405
Brugia malayi jmjC domain containing protein 0.0043 0.0051 0.0325
Onchocerca volvulus 0.15 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0044 0.0063 0.0238
Echinococcus granulosus cytochrome B 0.0422 0.2642 1
Toxoplasma gondii apocytochrome b, putative 0.0422 0.2642 1
Brugia malayi Carboxylesterase family protein 0.0263 0.1555 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0051 0.0325
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0538 0.2038
Loa Loa (eye worm) hypothetical protein 0.0044 0.0063 0.0405
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0538 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0051 0.0191
Loa Loa (eye worm) hypothetical protein 0.0263 0.1555 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0063 0.0238
Brugia malayi cytochrome b 0.0258 0.152 0.978
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0094 0.0356
Echinococcus multilocularis neuroligin 0.0044 0.0063 0.0405
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0063 0.0238
Brugia malayi hypothetical protein 0.0044 0.0063 0.0405
Echinococcus multilocularis acetylcholinesterase 0.0263 0.1555 1
Toxoplasma gondii apocytochrome b, putative 0.0164 0.0882 0.3337
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0137 0.088
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0538 0.3464
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0538 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0137 0.0518
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0422 0.2642 0.5
Brugia malayi Carboxylesterase family protein 0.0263 0.1555 1
Loa Loa (eye worm) carboxylesterase 0.0044 0.0063 0.0405
Echinococcus granulosus acetylcholinesterase 0.0263 0.1555 0.5883
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0063 0.0238
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0538 0.2038
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0538 0.5
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.15 1 1
Trypanosoma brucei polo-like protein kinase 0.0114 0.0538 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0538 0.3464
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0137 0.088
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0094 0.0606
Echinococcus granulosus neuroligin 0.0044 0.0063 0.0238
Echinococcus granulosus acetylcholinesterase 0.0263 0.1555 0.5883
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0538 1
Schistosoma mansoni gliotactin 0.0044 0.0063 0.0238
Brugia malayi jmjC domain containing protein 0.0115 0.0547 0.3518
Loa Loa (eye worm) carboxylesterase 0.0044 0.0063 0.0405
Loa Loa (eye worm) carboxylesterase 0.0263 0.1555 1
Echinococcus multilocularis acetylcholinesterase 0.0263 0.1555 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0538 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0063 0.0405
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0538 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0145 0.173
Schistosoma mansoni cytochrome b 0.0258 0.152 0.5754
Loa Loa (eye worm) cytochrome b 0.0258 0.152 0.978
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0538 1
Onchocerca volvulus 0.0044 0.0063 0.0063
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0051 0.0191
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0538 0.5
Brugia malayi Carboxylesterase family protein 0.0044 0.0063 0.0405
Echinococcus multilocularis BC026374 protein (S09 family) 0.0044 0.0063 0.0405
Onchocerca volvulus 0.0044 0.0063 0.0063
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0263 0.1555 0.5883
Toxoplasma gondii cytochrome b 0.0422 0.2642 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0044 0.0063 0.0405
Loa Loa (eye worm) hypothetical protein 0.0044 0.0063 0.0405
Echinococcus granulosus carboxylesterase 5A 0.0263 0.1555 0.5883
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0137 0.0518
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0137 0.088
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0145 0.173
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0137 0.0518
Onchocerca volvulus 0.0044 0.0063 0.0063
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0538 1
Giardia lamblia Kinase, PLK 0.0114 0.0538 1
Onchocerca volvulus 0.0044 0.0063 0.0063
Schistosoma mansoni acetylcholinesterase 0.0044 0.0063 0.0238
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0538 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0547 0.3518
Onchocerca volvulus 0.0044 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0044 0.0063 0.0405
Loa Loa (eye worm) hypothetical protein 0.0044 0.0063 0.0405
Brugia malayi Carboxylesterase family protein 0.0044 0.0063 0.0405
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0137 0.088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0137 0.0518
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0256 0.1647
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0538 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0263 0.1555 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0044 0.0063 0.0238
Brugia malayi Carboxylesterase family protein 0.0044 0.0063 0.0405
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.15 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0137 0.0518
Echinococcus granulosus para nitrobenzyl esterase 0.0044 0.0063 0.0238
Schistosoma mansoni kinase 0.0058 0.0155 0.0588
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0538 0.3464
Plasmodium vivax cytochrome b 0.0422 0.2642 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.1555 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0044 0.0063 0.0405
Schistosoma mansoni BC026374 protein (S09 family) 0.0044 0.0063 0.0238
Echinococcus multilocularis carboxylesterase 5A 0.0263 0.1555 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0051 0.0325
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0547 0.207
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0385 0.1457
Plasmodium falciparum cytochrome b 0.0422 0.2642 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0063 0.0405
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0538 0.0538
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0051 0.0191
Schistosoma mansoni cytochrome b 0.0422 0.2642 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0063 0.0405

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7375 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 9.4662 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 15.8489 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) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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