Detailed information for compound 1450121

Basic information

Technical information
  • TDR Targets ID: 1450121
  • Name: N-[5-methyl-2-[(3-methylphenyl)methyl]pyrazol -3-yl]-4-(3-nitropyrazol-1-yl)butanamide
  • MW: 382.416 | Formula: C19H22N6O3
  • H donors: 1 H acceptors: 5 LogP: 2.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CCCn1ccc(n1)[N+](=O)[O-]
  • InChi: 1S/C19H22N6O3/c1-14-5-3-6-16(11-14)13-24-18(12-15(2)21-24)20-19(26)7-4-9-23-10-8-17(22-23)25(27)28/h3,5-6,8,10-12H,4,7,9,13H2,1-2H3,(H,20,26)
  • InChiKey: AYXUWSCRGHVFOF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-methyl-2-[(3-methylphenyl)methyl]-3-pyrazolyl]-4-(3-nitro-1-pyrazolyl)butanamide
  • N-[5-methyl-2-(3-methylbenzyl)pyrazol-3-yl]-4-(3-nitropyrazol-1-yl)butyramide
  • MLS000729372
  • N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-4-(3-nitro-1H-pyrazol-1-yl)butanamide
  • SMR000307650
  • A3779/0160387
  • ZINC01432094

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Onchocerca volvulus Putative endochitinase 0.0082 0.1031 0.4078
Echinococcus multilocularis dual specificity 0.0157 0.4343 0.2428
Echinococcus multilocularis dual specificity 0.0157 0.4343 0.2428
Echinococcus multilocularis geminin 0.0205 0.644 0.5234
Schistosoma mansoni serine/threonine protein kinase 0.0157 0.4343 0.6744
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Echinococcus granulosus dual specificity 0.0157 0.4343 0.2428
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0181 0.5393 1
Echinococcus granulosus dual specificity 0.0157 0.4343 0.2428
Onchocerca volvulus Putative endochitinase 0.0073 0.0645 0.2549
Schistosoma mansoni hypothetical protein 0.0116 0.2529 0.3927
Entamoeba histolytica protein kinase, putative 0.0181 0.5393 1
Loa Loa (eye worm) microfilarial chitinase 0.0071 0.0559 0.0394
Loa Loa (eye worm) haspin protein kinase 0.0203 0.6354 0.629
Onchocerca volvulus 0.0116 0.2529 1
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.644 1
Onchocerca volvulus Putative endochitinase 0.0082 0.1031 0.4078
Echinococcus multilocularis serine:threonine protein kinase haspin 0.02 0.6254 0.4985
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0181 0.5393 0.5313
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.4343 0.5
Brugia malayi GSG2 0.02 0.6254 0.6254
Loa Loa (eye worm) haspin protein kinase 0.02 0.6254 0.6188
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.4343 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.02 0.6254 0.4985
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.4343 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0181 0.5393 1
Schistosoma mansoni hypothetical protein 0.0205 0.644 1
Loa Loa (eye worm) chitinase I 0.0073 0.0645 0.0481
Onchocerca volvulus 0.0116 0.2529 1
Echinococcus multilocularis dual specificity 0.0157 0.4343 0.2428
Loa Loa (eye worm) hypothetical protein 0.0179 0.5293 0.521
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.4343 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0062 0.0172 0.5
Echinococcus granulosus dual specificity 0.0181 0.5393 0.3834
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0157 0.4343 0.4343
Brugia malayi hypothetical protein 0.02 0.6254 0.6254
Brugia malayi Protein kinase domain containing protein 0.0181 0.5393 0.5393
Loa Loa (eye worm) haspin protein kinase 0.02 0.6254 0.6188
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0181 0.5393 1
Entamoeba histolytica protein kinase, putative 0.0157 0.4343 0.7788
Brugia malayi endochitinase 0.0073 0.0645 0.0645
Schistosoma mansoni hypothetical protein 0.02 0.6254 0.9711
Entamoeba histolytica protein kinase domain containing protein 0.0157 0.4343 0.7788
Entamoeba histolytica hypothetical protein 0.0181 0.5393 1
Brugia malayi endochitinase 0.0082 0.1031 0.1031
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0157 0.4343 0.4244
Onchocerca volvulus Putative endochitinase 0.0073 0.0645 0.2549
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.4343 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0181 0.5393 0.8375
Entamoeba histolytica protein kinase domain containing protein 0.0181 0.5393 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0157 0.4343 0.7788
Entamoeba histolytica protein kinase, putative 0.0181 0.5393 1
Plasmodium vivax hypothetical protein, conserved 0.0116 0.2529 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0157 0.4343 1
Echinococcus granulosus geminin 0.0205 0.644 0.5234
Brugia malayi Endochitinase 0.0082 0.1031 0.1031
Loa Loa (eye worm) hypothetical protein 0.0116 0.2529 0.2398
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0116 0.2529 0.2529
Giardia lamblia Kinase, CMGC DYRK 0.0157 0.4343 0.5
Onchocerca volvulus Putative endochitinase 0.0082 0.1031 0.4078
Echinococcus granulosus serine:threonine protein kinase haspin 0.02 0.6254 0.4985
Echinococcus granulosus serine:threonine protein kinase haspin 0.02 0.6254 0.4985
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0181 0.5393 1
Loa Loa (eye worm) cuticular endochitinase 0.0073 0.0645 0.0481
Loa Loa (eye worm) hypothetical protein 0.0179 0.5293 0.521
Echinococcus granulosus dual specificity 0.0157 0.4343 0.2428
Plasmodium falciparum conserved protein, unknown function 0.0116 0.2529 0.5
Echinococcus multilocularis serine:threonine protein kinase haspin 0.02 0.6254 0.4985
Echinococcus multilocularis dual specificity 0.0181 0.5393 0.3834
Loa Loa (eye worm) hypothetical protein 0.0116 0.2529 0.2398
Mycobacterium tuberculosis Possible chitinase 0.0062 0.0172 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0062 0.0172 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0157 0.4343 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4109 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) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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