Detailed information for compound 587773

Basic information

Technical information
  • TDR Targets ID: 587773
  • Name: 2-hydroxy-3-[2-(2-isopropyl-5-methyl-phenoxy) acetyl]chromen-4-one
  • MW: 352.381 | Formula: C21H20O5
  • H donors: 1 H acceptors: 3 LogP: 5.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)OCC(=O)c1c(O)oc2c(c1=O)cccc2)C(C)C
  • InChi: 1S/C21H20O5/c1-12(2)14-9-8-13(3)10-18(14)25-11-16(22)19-20(23)15-6-4-5-7-17(15)26-21(19)24/h4-10,12,24H,11H2,1-3H3
  • InChiKey: FQOIJTPMUVAMOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-hydroxy-3-[2-(2-isopropyl-5-methylphenoxy)-1-oxoethyl]-1-benzopyran-4-one
  • 2-hydroxy-3-[2-(5-methyl-2-propan-2-yl-phenoxy)ethanoyl]chromen-4-one
  • 2-hydroxy-3-[2-(2-isopropyl-5-methyl-phenoxy)acetyl]chromone
  • 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]chromen-4-one
  • 2-hydroxy-3-[2-(2-isopropyl-5-methylphenoxy)-1-oxoethyl]-4-chromenone
  • MLS000519451
  • SMR000129870
  • ST5201616
  • ZINC00959642

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0321 0.0321
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0571 0.7532 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0244 0.0201
Onchocerca volvulus 0.0105 0.0906 0.0906
Loa Loa (eye worm) hypothetical protein 0.0181 0.1992 0.2222
Schistosoma mansoni protein phosphatase 2C 0.0059 0.0244 0.0287
Echinococcus multilocularis chromobox protein 1 0.0069 0.0387 0.0406
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0094 0.0746 0.1116
Giardia lamblia Fructose-bisphosphate aldolase 0.0571 0.7532 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Brugia malayi Dopamine receptor protein 1 0.0447 0.5761 0.6583
Toxoplasma gondii PHD-finger domain-containing protein 0.0181 0.1992 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0181 0.1992 0.2466
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0387 0.0387
Brugia malayi PHD-finger family protein 0.0181 0.1992 0.2222
Brugia malayi Pre-SET motif family protein 0.0654 0.8715 1
Brugia malayi AF-10 protein 0.0059 0.0255 0.0213
Treponema pallidum fructose-bisphosphate aldolase 0.0571 0.7532 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0059 0.0244 0.0223
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.009 0.0697 0.0804
Loa Loa (eye worm) jmjC domain-containing protein 0.0375 0.4738 0.54
Echinococcus multilocularis jumonji domain containing 1A 0.0059 0.0244 0.0223
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0094 0.0746 0.1116
Toxoplasma gondii PHD-finger domain-containing protein 0.0181 0.1992 1
Loa Loa (eye worm) jmjC domain-containing protein 0.022 0.2534 0.285
Loa Loa (eye worm) hypothetical protein 0.0098 0.0804 0.0848
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0327 0.4055 0.6582
Loa Loa (eye worm) hypothetical protein 0.0327 0.4055 0.461
Echinococcus multilocularis cyclin dependent kinase 6 0.0192 0.2142 0.2659
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0244 0.0201
Echinococcus granulosus PHD finger protein rhinoceros 0.0181 0.1992 0.2466
Echinococcus granulosus peregrin 0.0181 0.1992 0.2466
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Schistosoma mansoni chromobox protein 0.0069 0.0387 0.0523
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0279 0.3379 1
Echinococcus granulosus lysine specific demethylase 6a 0.0059 0.0244 0.0223
Loa Loa (eye worm) hypothetical protein 0.0067 0.0363 0.0339
Schistosoma mansoni hypothetical protein 0.0169 0.1815 0.2881
Echinococcus granulosus lysine specific demethylase 5A 0.022 0.2534 0.3163
Echinococcus multilocularis chromobox protein 1 0.0069 0.0387 0.0406
Brugia malayi Pre-SET motif family protein 0.0094 0.0746 0.0781
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.0321 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0105 0.0906 0.138
Schistosoma mansoni serine/threonine protein kinase 0.0192 0.2142 0.3421
Echinococcus granulosus cyclin dependent kinase 6 0.0192 0.2142 0.2659
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0594 0.7861 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Echinococcus granulosus chromobox protein 1 0.0069 0.0387 0.0406
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0363 0.0339
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0223 0.2583 0.3225
Brugia malayi jmjC domain containing protein 0.0059 0.0244 0.0201
Echinococcus multilocularis lysine specific demethylase 5A 0.022 0.2534 0.3163
Schistosoma mansoni phosphatidylserine receptor 0.0059 0.0244 0.0287
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0094 0.0746 0.0867
Echinococcus multilocularis peregrin 0.0181 0.1992 0.2466
Brugia malayi Bromodomain containing protein 0.0181 0.1992 0.2222
Schistosoma mansoni chromobox protein 0.0069 0.0387 0.0523
Brugia malayi F/Y-rich N-terminus family protein 0.0063 0.0304 0.027
Loa Loa (eye worm) hypothetical protein 0.0059 0.0244 0.0201
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0064 0.0321 0.0413
Plasmodium vivax SET domain protein, putative 0.0094 0.0746 0.2872
Echinococcus granulosus jumonji domain containing 1A 0.0059 0.0244 0.0223
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0304 0.0386
Echinococcus multilocularis geminin 0.0169 0.1815 0.2239
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0387 0.0387
Echinococcus multilocularis phd:f box containing protein 0.0059 0.0244 0.0223
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.0387 0.0366
Echinococcus multilocularis JmjC domain containing protein 4 0.0059 0.0244 0.0223
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.0321 0.029
Echinococcus multilocularis jumonji domain containing protein 0.0253 0.3002 0.3763
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0094 0.0746 0.2872
Brugia malayi jmjC domain containing protein 0.0059 0.0244 0.0201
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Loa Loa (eye worm) hypothetical protein 0.0289 0.3518 0.3988
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0327 0.4055 0.461
Loa Loa (eye worm) hypothetical protein 0.0327 0.4055 0.461
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0059 0.0255 1
Brugia malayi Heterochromatin protein 1 0.0069 0.0387 0.0366
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0594 0.7861 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0094 0.0746 0.0867
Onchocerca volvulus Alhambra homolog 0.0181 0.1992 0.1992
Schistosoma mansoni hypothetical protein 0.0181 0.1992 0.3173
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0571 0.7532 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Schistosoma mansoni jumonji/arid domain-containing protein 0.022 0.2534 0.407
Brugia malayi hypothetical protein 0.0103 0.087 0.0925
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0654 0.8715 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.0255 0.006
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0804 0.0848
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0181 0.1992 0.3173
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.026 0.0219
Schistosoma mansoni hypothetical protein 0.0067 0.0363 0.0484
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0094 0.0746 0.1116
Echinococcus granulosus JmjC domain containing protein 4 0.0059 0.0244 0.0223
Brugia malayi jmjC domain containing protein 0.022 0.2534 0.285
Echinococcus granulosus jumonji domain containing protein 0.0253 0.3002 0.3763
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Brugia malayi jmjC domain containing protein 0.0594 0.7861 0.9012
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0571 0.7532 0.7532
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0223 0.2583 0.4151
Brugia malayi jmjC domain containing protein 0.0059 0.0244 0.0201
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0279 0.3379 1
Schistosoma mansoni phd/f-box containing protein 0.0059 0.0244 0.0287
Echinococcus granulosus phd:f box containing protein 0.0059 0.0244 0.0223
Plasmodium vivax hypothetical protein, conserved 0.0059 0.0255 0.006
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0244 0.0287
Plasmodium falciparum phd finger protein, putative 0.0181 0.1992 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0746 0.0781
Echinococcus granulosus histone lysine methyltransferase setb 0.0094 0.0746 0.0867
Echinococcus granulosus geminin 0.0169 0.1815 0.2239
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0059 0.0255 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0059 0.0244 0.0223
Schistosoma mansoni hypothetical protein 0.0169 0.1815 0.2881
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0804 0.0848
Plasmodium vivax hypothetical protein, conserved 0.0181 0.1992 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0244 0.0201
Brugia malayi jmjC domain containing protein 0.0059 0.0244 0.0201
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0059 0.0255 0.006
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.0321 0.0321
Loa Loa (eye worm) hypothetical protein 0.0311 0.3835 0.4354
Echinococcus granulosus chromobox protein 1 0.0069 0.0387 0.0406
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0804 0.0848
Echinococcus granulosus leukotriene A 4 hydrolase 0.0223 0.2583 0.3225
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0059 0.0244 0.943
Loa Loa (eye worm) hypothetical protein 0.0059 0.0244 0.0201
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0059 0.0244 0.0223
Loa Loa (eye worm) PHD-finger family protein 0.0181 0.1992 0.2222
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0059 0.0244 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0255 0.0213
Brugia malayi PHD-finger family protein 0.0059 0.0255 0.0213
Schistosoma mansoni jumonji domain containing protein 0.0472 0.6124 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0223 0.2583 0.2907
Trichomonas vaginalis set domain proteins, putative 0.0745 1 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0059 0.0244 1
Schistosoma mansoni hypothetical protein 0.0059 0.0255 0.0305
Loa Loa (eye worm) hypothetical protein 0.0447 0.5761 0.6583
Leishmania major hypothetical protein, conserved 0.0059 0.0244 0.6947
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0059 0.0244 0.0287
Schistosoma mansoni jumonji/arid domain-containing protein 0.022 0.2534 0.407
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0279 0.3379 0.5
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0059 0.0255 0.006

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 26.6795 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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