Detailed information for compound 1405782

Basic information

Technical information
  • TDR Targets ID: 1405782
  • Name: 4-bromo-2-ethyl-N-(2-methyl-5-nitrophenyl)pyr azole-3-carboxamide
  • MW: 353.171 | Formula: C13H13BrN4O3
  • H donors: 1 H acceptors: 4 LogP: 2.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1ncc(c1C(=O)Nc1cc(ccc1C)[N+](=O)[O-])Br
  • InChi: 1S/C13H13BrN4O3/c1-3-17-12(10(14)7-15-17)13(19)16-11-6-9(18(20)21)5-4-8(11)2/h4-7H,3H2,1-2H3,(H,16,19)
  • InChiKey: MPFMIFFTLBLJEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-bromo-2-ethyl-N-(2-methyl-5-nitro-phenyl)pyrazole-3-carboxamide
  • 4-bromo-2-ethyl-N-(2-methyl-5-nitrophenyl)-3-pyrazolecarboxamide
  • SMR000227745
  • ZINC01002109
  • 4-bromo-1-ethyl-N-{5-nitro-2-methylphenyl}-1H-pyrazole-5-carboxamide
  • MLS000698181

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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
Loa Loa (eye worm) hypothetical protein 0.0145 0.2704 0.2704
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1268 0.322
Schistosoma mansoni hypothetical protein 0.0205 0.3937 1
Brugia malayi hypothetical protein 0.0043 0.0579 0.0579
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1268 0.205
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0145 0.2704 0.6867
Entamoeba histolytica hypothetical protein 0.0043 0.0579 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0145 0.2704 0.2704
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1268 0.205
Brugia malayi Muscleblind-like protein 0.018 0.3432 0.3432
Echinococcus multilocularis muscleblind protein 1 0.018 0.3432 0.8717
Echinococcus granulosus muscleblind protein 0.018 0.3432 0.8717
Brugia malayi Protein kinase domain containing protein 0.0029 0.027 0.027
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0145 0.2704 0.6867
Brugia malayi galectin 0.0145 0.2704 0.2704
Entamoeba histolytica hypothetical protein 0.0043 0.0579 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1268 0.1268
Entamoeba histolytica hypothetical protein 0.0043 0.0579 0.5
Brugia malayi RNA binding protein 0.0076 0.1268 0.1268
Brugia malayi TAR-binding protein 0.0076 0.1268 0.1268
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0145 0.2704 0.2704
Loa Loa (eye worm) galectin 0.0378 0.755 0.755
Echinococcus granulosus tar DNA binding protein 0.0076 0.1268 0.322
Echinococcus granulosus geminin 0.0205 0.3937 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0579 0.1471
Schistosoma mansoni galectin 0.0145 0.2704 0.6327
Echinococcus multilocularis geminin 0.0205 0.3937 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1268 0.1268
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0145 0.2704 0.2704
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0579 0.1471
Schistosoma mansoni hypothetical protein 0.0205 0.3937 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.1268 0.1268
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0145 0.2704 0.2704
Brugia malayi galectin 0.0378 0.755 0.755
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1268 0.205
Brugia malayi Galactoside-binding lectin family protein 0.0145 0.2704 0.2704
Loa Loa (eye worm) galectin 0.0145 0.2704 0.2704
Loa Loa (eye worm) hypothetical protein 0.0029 0.027 0.027
Loa Loa (eye worm) hypothetical protein 0.018 0.3432 0.3432
Entamoeba histolytica hypothetical protein 0.0043 0.0579 0.5
Brugia malayi GCC2 and GCC3 family protein 0.0016 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.018 0.3432 0.3432
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1268 0.205
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1268 0.205
Loa Loa (eye worm) hypothetical protein 0.0145 0.2704 0.2704
Brugia malayi Galactoside-binding lectin family protein 0.0145 0.2704 0.2704
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1268 0.1268
Echinococcus multilocularis muscleblind protein 0.018 0.3432 0.8717
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0012

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)] ChEMBL. No reference
Potency (functional) 0.7308 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) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9093 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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 (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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