Detailed information for compound 1447336

Basic information

Technical information
  • TDR Targets ID: 1447336
  • Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5- dimethylpyrazol-1-yl)benzoate
  • MW: 375.381 | Formula: C20H17N5O3
  • H donors: 0 H acceptors: 3 LogP: 3.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)OCn1nnc2c(c1=O)cccc2
  • InChi: 1S/C20H17N5O3/c1-13-11-14(2)25(22-13)16-9-7-15(8-10-16)20(27)28-12-24-19(26)17-5-3-4-6-18(17)21-23-24/h3-11H,12H2,1-2H3
  • InChiKey: RKIDQOJXEHEKOH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(3,5-dimethyl-1-pyrazolyl)benzoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester
  • 4-(3,5-dimethylpyrazol-1-yl)benzoic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester
  • T5253953
  • MLS000060344
  • SMR000067104
  • ZINC02662257

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi RNA 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni tar DNA-binding protein 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 RNA recognition motif domain containing 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein kinase domain containing protein 0.0094 0.0371 0.1407
Loa Loa (eye worm) haspin protein kinase 0.0203 0.2634 0.9856
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0203 0.2634 0.2634
Trichomonas vaginalis CMGC family protein kinase 0.0159 0.1709 0.5
Brugia malayi hypothetical protein 0.0203 0.2634 1
Echinococcus granulosus dual specificity 0.0159 0.1709 0.1709
Trichomonas vaginalis CMGC family protein kinase 0.0159 0.1709 0.5
Schistosoma mansoni hypothetical protein 0.0203 0.2634 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0332 0.1243
Echinococcus multilocularis dual specificity 0.0159 0.1709 0.1709
Brugia malayi GSG2 0.0203 0.2634 1
Echinococcus granulosus dual specificity 0.0159 0.1709 0.1709
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0159 0.1709 0.5
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0159 0.1709 0.5
Loa Loa (eye worm) haspin protein kinase 0.0205 0.2672 1
Echinococcus multilocularis dual specificity 0.0094 0.0371 0.0371
Trichomonas vaginalis CMGC family protein kinase 0.0159 0.1709 0.5
Loa Loa (eye worm) haspin protein kinase 0.0203 0.2634 0.9856
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0159 0.1709 1
Trichomonas vaginalis CMGC family protein kinase 0.0159 0.1709 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0371 0.1407
Entamoeba histolytica protein kinase, putative 0.0159 0.1709 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0159 0.1709 0.6491
Trichomonas vaginalis CMGC family protein kinase 0.0159 0.1709 0.5
Loa Loa (eye worm) hypothetical protein 0.0093 0.0332 0.1243
Schistosoma mansoni serine/threonine protein kinase 0.0159 0.1709 0.6491
Echinococcus granulosus dual specificity 0.0159 0.1709 0.1709
Echinococcus granulosus dual specificity 0.0094 0.0371 0.0371
Echinococcus granulosus serine:threonine protein kinase haspin 0.0203 0.2634 0.2634
Echinococcus multilocularis dual specificity 0.0159 0.1709 0.1709
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0159 0.1709 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0203 0.2634 0.2634
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0203 0.2634 0.2634
Giardia lamblia Kinase, CMGC DYRK 0.0159 0.1709 0.5
Echinococcus multilocularis dual specificity 0.0159 0.1709 0.1709
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0159 0.1709 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0159 0.1709 0.6397
Echinococcus granulosus serine:threonine protein kinase haspin 0.0203 0.2634 0.2634
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0094 0.0371 0.1387
Entamoeba histolytica protein kinase domain containing protein 0.0159 0.1709 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (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.

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