Detailed information for compound 1359266

Basic information

Technical information
  • TDR Targets ID: 1359266
  • Name: 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]- 5-methyl-4H-pyrazol-3-one
  • MW: 316.438 | Formula: C19H28N2O2
  • H donors: 1 H acceptors: 2 LogP: 4.19 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=NN(C(=O)C1)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
  • InChi: 1S/C19H28N2O2/c1-12-8-16(22)21(20-12)11-13-9-14(18(2,3)4)17(23)15(10-13)19(5,6)7/h9-10,23H,8,11H2,1-7H3
  • InChiKey: GEDPWGBSOCTDJR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-5-methyl-4H-pyrazol-3-one
  • 2-(3,5-ditert-butyl-4-hydroxy-benzyl)-5-methyl-4H-pyrazol-3-one
  • Oprea1_646223
  • 2-(3,5-di-tert-butyl-4-hydroxybenzyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
  • MLS000974610
  • SMR000496498
  • ZINC00431421

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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 fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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 fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4167 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0381 0.0692
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Plasmodium falciparum choline kinase 0.0214 0.5503 0.5
Echinococcus multilocularis choline:ethanolamine kinase 0.0214 0.5503 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0381 0.0692
Loa Loa (eye worm) hypothetical protein 0.006 0.0541 0.0313
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0381 0.0692
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Echinococcus granulosus choline:ethanolamine kinase 0.0214 0.5503 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0541 0.0984
Loa Loa (eye worm) choline/ethanolamine kinase 0.0214 0.5503 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0381 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0381 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4167 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0381 0.0692
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Plasmodium vivax choline kinase, putative 0.0214 0.5503 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0541 0.0313
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0381 0.0692
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0541 0.0984
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4167 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Brugia malayi Choline/ethanolamine kinase family protein 0.0214 0.5503 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0214 0.5503 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0381 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 20.5962 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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