Detailed information for compound 1307727

Basic information

Technical information
  • TDR Targets ID: 1307727
  • Name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fl uorophenyl)methyl]acetamide
  • MW: 306.292 | Formula: C14H15FN4O3
  • H donors: 1 H acceptors: 4 LogP: 1.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1nc(c(c1C)[N+](=O)[O-])C)NCc1ccccc1F
  • InChi: 1S/C14H15FN4O3/c1-9-14(19(21)22)10(2)18(17-9)8-13(20)16-7-11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20)
  • InChiKey: AFLSYVSUTRBVBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
  • 2-(3,5-dimethyl-4-nitro-1-pyrazolyl)-N-[(2-fluorophenyl)methyl]acetamide
  • 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(2-fluorobenzyl)acetamide
  • 2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-[(2-fluorophenyl)methyl]ethanamide
  • MLS000700956
  • N-(2-fluorobenzyl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
  • SMR000227712
  • ZINC00370945
  • AK-968/40707514

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0208 0.0731 0.0677
Brugia malayi prolyl oligopeptidase family protein 0.0884 0.3318 0.3318
Loa Loa (eye worm) prolyl oligopeptidase 0.0208 0.0731 0.0731
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0208 0.0731 0.0677
Loa Loa (eye worm) hypothetical protein 0.0208 0.0731 0.0731
Echinococcus granulosus Dipeptidyl peptidase 9 0.0884 0.3318 0.3279
Brugia malayi intermediate filament protein 0.0033 0.0058 0.0058
Brugia malayi prolyl oligopeptidase family protein 0.0208 0.0731 0.0731
Mycobacterium tuberculosis Probable peptidase 0.0208 0.0731 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0884 0.3318 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0058 0.0058
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.2629 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.0731 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0208 0.0731 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0208 0.0731 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0058 0.0058
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0884 0.3318 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0208 0.0731 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0032 0.0056 0.0056
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0884 0.3318 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0731 0.0731
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0208 0.0731 0.5
Loa Loa (eye worm) hypothetical protein 0.0675 0.252 0.252
Loa Loa (eye worm) hypothetical protein 0.0208 0.0731 0.0731
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0208 0.0731 0.0677
Entamoeba histolytica prolyl oligopeptidase family protein 0.0208 0.0731 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0208 0.0731 0.5
Echinococcus granulosus prolyl endopeptidase 0.0208 0.0731 0.0677
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0058 0.0058
Echinococcus multilocularis acylamino acid releasing enzyme 0.0208 0.0731 0.0677
Plasmodium vivax hypothetical protein, conserved 0.0208 0.0731 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0884 0.3318 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.2629 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0884 0.3318 0.3279
Brugia malayi prolyl oligopeptidase family protein 0.0208 0.0731 0.0731
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0884 0.3318 1
Loa Loa (eye worm) prolyl oligopeptidase 0.2629 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0208 0.0731 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0884 0.3318 1
Echinococcus multilocularis prolyl endopeptidase 0.0208 0.0731 0.0677
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0208 0.0731 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.2629 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0208 0.0731 0.0677
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0208 0.0731 0.5
Plasmodium falciparum peptidase, putative 0.0208 0.0731 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0208 0.0731 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.2629 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0884 0.3318 0.3279
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0208 0.0731 0.0677
Entamoeba histolytica hypothetical protein, conserved 0.0208 0.0731 0.5
Brugia malayi hypothetical protein 0.0675 0.252 0.252
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0208 0.0731 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0208 0.0731 0.0731
Entamoeba histolytica prolyl oligopeptidase family protein 0.0208 0.0731 0.5
Echinococcus granulosus acylamino acid releasing enzyme 0.0208 0.0731 0.0677

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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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