Detailed information for compound 1553694

Basic information

Technical information
  • TDR Targets ID: 1553694
  • Name: N-(4-acetamidophenyl)-5-tert-butyl-2-methyl-4 -nitropyrazole-3-carboxamide
  • MW: 359.38 | Formula: C17H21N5O4
  • H donors: 2 H acceptors: 5 LogP: 2.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)NC(=O)c1n(C)nc(c1[N+](=O)[O-])C(C)(C)C
  • InChi: 1S/C17H21N5O4/c1-10(23)18-11-6-8-12(9-7-11)19-16(24)14-13(22(25)26)15(17(2,3)4)20-21(14)5/h6-9H,1-5H3,(H,18,23)(H,19,24)
  • InChiKey: DIQCCSDLDCZJLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-acetamidophenyl)-5-tert-butyl-2-methyl-4-nitro-pyrazole-3-carboxamide
  • N-(4-acetamidophenyl)-5-tert-butyl-2-methyl-4-nitro-3-pyrazolecarboxamide
  • STOCK1S-94592
  • ZINC02291385
  • 5-tert-Butyl-2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid (4-acetylamino-phenyl)-amide
  • MLS001029512
  • SMR000425475
  • Oprea1_272553

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0097 0.0879 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0183 0.8209 0.8209
Brugia malayi Nuclear hormone receptor-like 1 0.0097 0.0879 0.1071
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0183 0.8209 0.8209
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0183 0.8209 0.8209
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0183 0.8209 0.8209
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0183 0.8209 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0183 0.8209 0.8209
Brugia malayi ecdysteroid receptor 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0879 0.1071
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0097 0.0879 0.0879
Echinococcus multilocularis ecdysone induced protein 78C 0.0183 0.8209 0.8209
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0097 0.0879 0.0879
Loa Loa (eye worm) steroid hormone receptor 0.0183 0.8209 1
Brugia malayi Nuclear hormone receptor-like 1 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0183 0.8209 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0183 0.8209 0.8209
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0183 0.8209 0.8209
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0183 0.8209 0.8209
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0183 0.8209 0.8209
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0183 0.8209 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0097 0.0879 0.0879
Loa Loa (eye worm) hypothetical protein 0.0097 0.0879 0.1071
Brugia malayi hypothetical protein 0.0097 0.0879 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0183 0.8209 1
Brugia malayi Steroid receptor seven-up type 2 0.0183 0.8209 1
Schistosoma mansoni thyroid hormone receptor 0.0183 0.8209 0.8209
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0183 0.8209 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0183 0.8209 1
Brugia malayi steroid hormone receptor 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0879 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.0183 0.8209 0.8209
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0097 0.0879 0.0879
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0183 0.8209 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0183 0.8209 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0183 0.8209 0.8209
Echinococcus multilocularis FTZ F1 alpha 0.0183 0.8209 0.8209
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0097 0.0879 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0183 0.8209 1
Echinococcus granulosus FTZ F1 alpha 0.0183 0.8209 0.8209
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0183 0.8209 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0183 0.8209 1
Schistosoma mansoni coup transcription factor 0.0183 0.8209 0.8209
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0183 0.8209 1
Schistosoma mansoni nuclear hormone receptor 0.0183 0.8209 0.8209
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0183 0.8209 0.8209
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0183 0.8209 0.8209
Schistosoma mansoni retinoic acid receptor RXR 0.0183 0.8209 0.8209
Brugia malayi photoreceptor-specific nuclear receptor 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0183 0.8209 1
Echinococcus granulosus ecdysone induced protein 78C 0.0183 0.8209 0.8209
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0183 0.8209 0.8209
Onchocerca volvulus Bile acid receptor homolog 0.0183 0.8209 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0879 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0183 0.8209 1
Brugia malayi nuclear receptor NHR-88 0.0183 0.8209 1
Schistosoma mansoni thyroid hormone receptor 0.0183 0.8209 0.8209
Brugia malayi nuclear receptor RXR 0.0097 0.0879 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0183 0.8209 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.8209 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0183 0.8209 0.8209
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0183 0.8209 1
Onchocerca volvulus 0.0183 0.8209 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0183 0.8209 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0183 0.8209 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0183 0.8209 0.8209
Brugia malayi Nuclear hormone receptor-like 1 0.0097 0.0879 0.1071
Brugia malayi nuclear hormone receptor 0.0183 0.8209 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0183 0.8209 0.8209
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0183 0.8209 0.8209
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0183 0.8209 0.8209
Loa Loa (eye worm) hypothetical protein 0.0097 0.0879 0.1071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0183 0.8209 0.8209
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0183 0.8209 0.8209
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0183 0.8209 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0183 0.8209 0.8209

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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) 9.285 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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.

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