Detailed information for compound 1533940

Basic information

Technical information
  • TDR Targets ID: 1533940
  • Name: N-[(3-methoxyphenyl)methyl]-2-(4-nitropyrazol -1-yl)acetamide
  • MW: 290.275 | Formula: C13H14N4O4
  • H donors: 1 H acceptors: 4 LogP: 0.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)Cn1ncc(c1)[N+](=O)[O-]
  • InChi: 1S/C13H14N4O4/c1-21-12-4-2-3-10(5-12)6-14-13(18)9-16-8-11(7-15-16)17(19)20/h2-5,7-8H,6,9H2,1H3,(H,14,18)
  • InChiKey: FWHHHJKDYWAWPK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3-methoxyphenyl)methyl]-2-(4-nitro-1-pyrazolyl)acetamide
  • N-(3-methoxybenzyl)-2-(4-nitropyrazol-1-yl)acetamide
  • N-[(3-methoxyphenyl)methyl]-2-(4-nitropyrazol-1-yl)ethanamide
  • N-(3-methoxybenzyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide
  • SMR000498495
  • A3961/0168821
  • ZINC04753333
  • MLS001007969

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0271 0.5371
Loa Loa (eye worm) hypothetical protein 0.0037 0.0271 0.5371
Brugia malayi Isocitrate dehydrogenase 0.0017 0 0.0008
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Toxoplasma gondii aminopeptidase n, putative 0.034 0.4377 1
Schistosoma mansoni hypothetical protein 0.0039 0.03 0.03
Plasmodium falciparum M1-family alanyl aminopeptidase 0.034 0.4377 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0505 1
Entamoeba histolytica hypothetical protein 0.0039 0.03 0.5
Brugia malayi hypothetical protein 0.0018 0.0007 0.0147
Echinococcus multilocularis geminin 0.0205 0.2542 0.2542
Echinococcus granulosus geminin 0.0205 0.2542 0.2542
Entamoeba histolytica hypothetical protein 0.0039 0.03 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.014 0.0319
Brugia malayi hypothetical protein 0.0028 0.014 0.2768
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.014 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.014 0.0319
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0505 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.03 0.03
Brugia malayi hypothetical protein 0.0039 0.03 0.5929
Entamoeba histolytica hypothetical protein 0.0039 0.03 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0271 0.0271
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0505 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0 0.0008
Brugia malayi isocitrate dehydrogenase 0.0017 0 0.0008
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.014 0.0319
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0505 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.03 0.03
Schistosoma mansoni hypothetical protein 0.0205 0.2542 0.2542
Schistosoma mansoni hypothetical protein 0.0205 0.2542 0.2542
Entamoeba histolytica hypothetical protein 0.0039 0.03 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.014 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.014 0.2768
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.034 0.4377 1
Toxoplasma gondii aminopeptidase N, putative 0.034 0.4377 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.014 1
Echinococcus multilocularis microtubule associated protein 2 0.0754 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0754 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.014 0.0319
Toxoplasma gondii aminopeptidase N protein 0.034 0.4377 1
Leishmania major hypothetical protein, conserved 0.0028 0.014 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.03 0.03

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6626 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) 89.1251 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) 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

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.

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