Detailed information for compound 1322421

Basic information

Technical information
  • TDR Targets ID: 1322421
  • Name: [2-(2-methoxyphenyl)-2-oxoethyl] 2-(3,5-dimet hyl-4-nitropyrazol-1-yl)acetate
  • MW: 347.323 | Formula: C16H17N3O6
  • H donors: 0 H acceptors: 5 LogP: 2.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(=O)COC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
  • InChi: 1S/C16H17N3O6/c1-10-16(19(22)23)11(2)18(17-10)8-15(21)25-9-13(20)12-6-4-5-7-14(12)24-3/h4-7H,8-9H2,1-3H3
  • InChiKey: MWUSPFUYIARGLY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(2-methoxyphenyl)-2-oxo-ethyl] 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)acetate
  • 2-(3,5-dimethyl-4-nitro-1-pyrazolyl)acetic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester
  • 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)acetic acid [2-keto-2-(2-methoxyphenyl)ethyl] ester
  • [2-(2-methoxyphenyl)-2-oxo-ethyl] 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethanoate
  • ZINC06068352

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 granulosus histone acetyltransferase MYST2 0.0063 0.0256 0.0419
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0198 0.1084
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0017 0.0095
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0256 0.0419
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.002 0.0033
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0193 0.1008 0.1652
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.002 0.0026
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0256 0.0419
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Giardia lamblia DINP protein human, muc B family 0.0022 0.002 0.0026
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0193 0.1008 0.541
Echinococcus granulosus neuropeptide s receptor 0.1071 0.6098 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0222 0.1178 0.1932
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0256 0.1398
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.002 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Schistosoma mansoni ap endonuclease 0.0022 0.0017 0.0093
Leishmania major DNA polymerase eta, putative 0.0022 0.002 0.0026
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0222 0.1178 0.1932
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0193 0.1008 1
Schistosoma mansoni hypothetical protein 0.034 0.1863 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.002 0.0033
Loa Loa (eye worm) hypothetical protein 0.0063 0.0256 0.1398
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0193 0.1008 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0198 0.1064
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.002 0.0026
Echinococcus granulosus geminin 0.0196 0.1028 0.1686
Echinococcus multilocularis dna polymerase eta 0.0022 0.002 0.0033
Echinococcus granulosus muscleblind protein 0.0173 0.0894 0.1465
Schistosoma mansoni DNA polymerase eta 0.0022 0.002 0.0107
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1744 1 1
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0193 0.1008 0.5513
Onchocerca volvulus 0.0193 0.1008 0.4927
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0017 0.0028
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0193 0.1008 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0198 0.1064
Brugia malayi mbt repeat family protein 0.0055 0.0211 0.1156
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0017 0.0095
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0193 0.1008 1
Brugia malayi mbt repeat family protein 0.0055 0.0211 0.1156
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.002 0.0003
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe 0.0193 0.1008 0.0992
Brugia malayi Muscleblind-like protein 0.0173 0.0894 0.4889
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1744 1 1
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0193 0.1008 0.1652
Loa Loa (eye worm) MH2 domain-containing protein 0.0276 0.1489 0.8146
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0017 0.0028
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0256 0.1372
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.002 0.0026
Echinococcus granulosus dna polymerase kappa 0.0022 0.002 0.0033
Brugia malayi MH2 domain containing protein 0.0276 0.1489 0.8146
Echinococcus granulosus neuropeptide receptor A26 0.1071 0.6098 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.002 0.0109
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.002 0.0109
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0198 0.0325
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0211 0.1134
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1744 1 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0211 0.0346
Echinococcus multilocularis neuropeptide receptor A26 0.1071 0.6098 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1744 1 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1008 0.5513
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0211 0.1156
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.002 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Loa Loa (eye worm) hypothetical protein 0.0334 0.1828 1
Trypanosoma brucei unspecified product 0.0022 0.002 0.0026
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.002 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.002 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Loa Loa (eye worm) transcription factor SMAD2 0.0276 0.1489 0.8146
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0193 0.1008 1
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.002 0.0026
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0193 0.1008 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0198 0.0325
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.002 0.0026
Echinococcus multilocularis dna polymerase kappa 0.0022 0.002 0.0033
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0211 0.0346
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.002 0.0003
Leishmania major DNA polymerase kappa, putative 0.0022 0.002 0.0026
Loa Loa (eye worm) hypothetical protein 0.0173 0.0894 0.4889
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0198 0.0325
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.002 0.0003
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.002 0.0026
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0193 0.1008 0.541
Echinococcus granulosus dna polymerase eta 0.0022 0.002 0.0033
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Loa Loa (eye worm) hypothetical protein 0.0022 0.002 0.0109
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0193 0.1008 1
Schistosoma mansoni hypothetical protein 0.0196 0.1028 0.5521
Echinococcus multilocularis geminin 0.0196 0.1028 0.1686
Echinococcus multilocularis muscleblind protein 1 0.0173 0.0894 0.1465
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0193 0.1008 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.002 0.0003
Loa Loa (eye worm) MBCTL1 0.0063 0.0256 0.1398
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0198 0.1084
Schistosoma mansoni ap endonuclease 0.0022 0.0017 0.0093
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.002 0.0107
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0193 0.1008 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.1744 1 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0211 0.0346
Loa Loa (eye worm) hypothetical protein 0.0173 0.0894 0.4889
Schistosoma mansoni hypothetical protein 0.0196 0.1028 0.5521
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.002 0.0109
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0198 0.0325
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0193 0.1008 1
Brugia malayi hypothetical protein 0.0334 0.1828 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0256 0.0419
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.002 0.0107
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0211 0.1134
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.002 0.0026
Loa Loa (eye worm) hypothetical protein 0.0055 0.0211 0.1156
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.002 0.0026
Echinococcus multilocularis muscleblind protein 0.0173 0.0894 0.1465
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0211 0.1134
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0211 0.0346
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0198 0.1064
Onchocerca volvulus 0.0334 0.1828 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.002 0.0026
Echinococcus multilocularis neuropeptide s receptor 0.1071 0.6098 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.002 0.0026

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.