Detailed information for compound 1282370

Basic information

Technical information
  • TDR Targets ID: 1282370
  • Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-pheny lbutanoate
  • MW: 323.346 | Formula: C18H17N3O3
  • H donors: 0 H acceptors: 2 LogP: 4.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccccc1)C(=O)OCn1nnc2c(c1=O)cccc2
  • InChi: 1S/C18H17N3O3/c1-2-14(13-8-4-3-5-9-13)18(23)24-12-21-17(22)15-10-6-7-11-16(15)19-20-21/h3-11,14H,2,12H2,1H3
  • InChiKey: CRBOGZGTLAMYEL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-phenylbutanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester
  • 2-phenylbutyric acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester
  • T5491737
  • ChemDiv3_009092
  • IDI1_027002
  • Oprea1_250261
  • MLS000419236
  • SMR000319918

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0022 0.0221 0.057
Echinococcus granulosus lamin dm0 0.0033 0.0692 0.1286
Loa Loa (eye worm) hypothetical protein 0.0102 0.3883 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0692 0.1286
Onchocerca volvulus 0.0033 0.0692 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0102 0.3883 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0236 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0102 0.3883 1
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0022 0.0221 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0022 0.0221 0.0772
Plasmodium falciparum phosphodiesterase delta, putative 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0665 0.1712
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0102 0.3883 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0022 0.0221 0.5
Echinococcus granulosus lamin 0.0033 0.0692 0.1286
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0022 0.0221 0.0772
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0221 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0102 0.3883 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0221 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0102 0.3883 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0692 0.2417
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Schistosoma mansoni lamin 0.0033 0.0692 0.1286
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0022 0.0221 0.0772
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0692 0.1286
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0221 0.057
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0022 0.0221 0.0772
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0692 0.1782
Loa Loa (eye worm) hypothetical protein 0.0022 0.0221 0.057
Echinococcus multilocularis lamin dm0 0.0033 0.0692 0.1286
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0102 0.3883 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.008 0.2864 0.7216
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0102 0.3883 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0236 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Echinococcus multilocularis musashi 0.0033 0.0692 0.1286
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0692 0.1782
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Onchocerca volvulus 0.0033 0.0692 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Echinococcus multilocularis lamin 0.0033 0.0692 0.1286
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0022 0.0221 0.057
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.008 0.2864 0.7374
Loa Loa (eye worm) PDE1B protein 0.0022 0.0221 0.057
Schistosoma mansoni lamin 0.0033 0.0692 0.1286
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0022 0.0221 0.0772
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0022 0.0221 0.0772
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0692 0.1782
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.008 0.2864 0.7216
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0022 0.0221 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0022 0.0221 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.008 0.2864 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0022 0.0221 0.5
Brugia malayi intermediate filament protein 0.0033 0.0692 0.2417
Plasmodium falciparum phosphodiesterase gamma, putative 0.0022 0.0221 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

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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