Detailed information for compound 1326692

Basic information

Technical information
  • TDR Targets ID: 1326692
  • Name: (3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)met hanone
  • MW: 245.234 | Formula: C12H11N3O3
  • H donors: 0 H acceptors: 4 LogP: 2.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1)C)C(=O)c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C12H11N3O3/c1-8-6-9(2)14(13-8)12(16)10-4-3-5-11(7-10)15(17)18/h3-7H,1-2H3
  • InChiKey: SRYHHIKCZRBRLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3,5-dimethyl-1-pyrazolyl)-(3-nitrophenyl)methanone
  • Oprea1_499402
  • BAS 00396232
  • EU-0001438
  • (3,5-Dimethyl-pyrazol-1-yl)-(3-nitro-phenyl)-methanone
  • ARONIS019155
  • ZINC00247356
  • A0615/0028474

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.116
Mycobacterium tuberculosis Conserved protein 0.0043 0.1059 0.1059
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1059 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.1059 0.1059
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.1219 0.1336
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1059 0.5
Echinococcus multilocularis tar DNA binding protein 0.0255 0.9123 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1219 0.1336
Mycobacterium ulcerans lipase LipD 0.0043 0.1059 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.7208 0.7902
Brugia malayi beta-lactamase family protein 0.0043 0.1059 0.116
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1059 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.1059 0.1059
Schistosoma mansoni tar DNA-binding protein 0.0255 0.9123 1
Loa Loa (eye worm) RNA binding protein 0.0255 0.9123 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1059 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1059 0.116
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1059 0.116
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.1059 0.1059
Brugia malayi Calcitonin receptor-like protein seb-1 0.0151 0.5149 0.5644
Brugia malayi RNA binding protein 0.0255 0.9123 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1059 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.4074 0.4466
Toxoplasma gondii ABC1 family protein 0.0043 0.1059 1
Schistosoma mansoni hypothetical protein 0.0048 0.1219 0.1336
Mycobacterium leprae Probable lipase LipE 0.0043 0.1059 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1059 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.1219 0.1336
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1059 0.5
Echinococcus multilocularis GPCR, family 2 0.0048 0.1219 0.1336
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1059 0.116
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1059 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.1219 0.1336
Schistosoma mansoni hypothetical protein 0.0205 0.7208 0.7902
Echinococcus granulosus GPCR family 2 0.0048 0.1219 0.1336
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.116
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.116
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0255 0.9123 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1059 0.116
Brugia malayi Latrophilin receptor protein 2 0.0048 0.1219 0.1336
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.116
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.1059 0.1059
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1059 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.1059 0.1059
Brugia malayi MH2 domain containing protein 0.0122 0.4074 0.4466
Schistosoma mansoni tar DNA-binding protein 0.0255 0.9123 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.1059 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.116
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.1059 0.1059
Loa Loa (eye worm) beta-lactamase 0.0043 0.1059 0.116
Trichomonas vaginalis esterase, putative 0.0043 0.1059 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.1219 0.1336
Mycobacterium ulcerans beta-lactamase 0.0043 0.1059 0.5
Schistosoma mansoni tar DNA-binding protein 0.0255 0.9123 1
Echinococcus granulosus geminin 0.0205 0.7208 0.7902
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0151 0.5149 0.5644
Schistosoma mansoni hypothetical protein 0.0048 0.1219 0.1336
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1059 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.1059 0.1059
Schistosoma mansoni tar DNA-binding protein 0.0255 0.9123 1
Loa Loa (eye worm) TAR-binding protein 0.0255 0.9123 1
Brugia malayi TAR-binding protein 0.0255 0.9123 1
Brugia malayi beta-lactamase family protein 0.0043 0.1059 0.116
Onchocerca volvulus 0.0043 0.1059 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1059 0.116
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.4074 0.4466
Leishmania major hypothetical protein, conserved 0.0043 0.1059 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1059 0.116
Echinococcus granulosus tar DNA binding protein 0.0255 0.9123 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.1219 0.1336
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.1059 0.1059
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1059 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0255 0.9123 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.333 0.365
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.1219 0.1336
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1059 0.116
Loa Loa (eye worm) hypothetical protein 0.0151 0.5149 0.5644
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.333 0.365
Onchocerca volvulus 0.0043 0.1059 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1059 0.5
Brugia malayi beta-lactamase 0.0043 0.1059 0.116
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0151 0.5149 0.5644
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.1059 0.1059
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.1219 0.1336
Schistosoma mansoni hypothetical protein 0.0103 0.333 0.365
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.1219 0.1336
Echinococcus multilocularis geminin 0.0205 0.7208 0.7902
Onchocerca volvulus 0.0043 0.1059 0.5
Schistosoma mansoni tar DNA-binding protein 0.0255 0.9123 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No 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) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) 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.

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