Detailed information for compound 1406310

Basic information

Technical information
  • TDR Targets ID: 1406310
  • Name: propan-2-yl 4-[(4-oxo-1,2,3-benzotriazin-3-yl )methyl]benzoate
  • MW: 323.346 | Formula: C18H17N3O3
  • H donors: 0 H acceptors: 2 LogP: 3.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)c1ccc(cc1)Cn1nnc2c(c1=O)cccc2)C
  • InChi: 1S/C18H17N3O3/c1-12(2)24-18(23)14-9-7-13(8-10-14)11-21-17(22)15-5-3-4-6-16(15)19-20-21/h3-10,12H,11H2,1-2H3
  • InChiKey: PWCBUWOCFHHGET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • isopropyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
  • 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoic acid isopropyl ester
  • 4-[(4-keto-1,2,3-benzotriazin-3-yl)methyl]benzoic acid isopropyl ester
  • ZINC01057645
  • MLS000537381
  • SMR000143819
  • isopropyl 4-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]benzoate
  • A3789/0160852

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni lamin 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni intermediate filament proteins 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 mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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 granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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 multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
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_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin 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
Schistosoma mansoni lamin 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 GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lamin-C, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Brugia malayi hypothetical protein 0.0031 0.01 0.039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.028 0.0181
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.028 0.0726
Brugia malayi hypothetical protein 0.0031 0.01 0.039
Onchocerca volvulus 0.0033 0.0112 0.0047
Brugia malayi Zinc knuckle family protein 0.0031 0.01 0.039
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0396 0.2801 0.2728
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Trypanosoma brucei ribonuclease H1 0.0365 0.2572 0.2497
Brugia malayi hypothetical protein 0.0031 0.01 0.039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.028 0.0181
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0112 0.0435
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1985 0.7624
Schistosoma mansoni phosphoglucomutase 0.0365 0.2572 0.2497
Brugia malayi reverse transcriptase 0.0031 0.01 0.039
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0112 0.0564
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0112 0.0564
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1985 0.7624
Trypanosoma brucei ingi protein (ORF1) 0.0396 0.2801 0.2728
Mycobacterium tuberculosis Possible maturase 0.0031 0.01 0.5
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Trypanosoma brucei hypothetical protein, conserved 0.0396 0.2801 0.2728
Giardia lamblia Ribonuclease H 0.0365 0.2572 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.028 0.141
Brugia malayi RNase H family protein 0.0365 0.2572 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.028 0.0726
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.028 0.0726
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.028 0.1088
Schistosoma mansoni lamin 0.0033 0.0112 0.0012
Schistosoma mansoni survival motor neuron protein 0.0058 0.0302 0.0204
Trypanosoma brucei unspecified product 0.0396 0.2801 0.2728
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0365 0.2572 0.5
Echinococcus granulosus lamin 0.0033 0.0112 0.0047
Treponema pallidum ribonuclease H (rnhA) 0.0365 0.2572 0.5
Onchocerca volvulus 0.0033 0.0112 0.0047
Brugia malayi hypothetical protein 0.0031 0.01 0.039
Schistosoma mansoni phosphoglucomutase 0.0365 0.2572 0.2497
Schistosoma mansoni hypothetical protein 0.0058 0.0302 0.0204
Brugia malayi RNase H family protein 0.0365 0.2572 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Schistosoma mansoni phosphoglucomutase 0.0365 0.2572 0.2497
Echinococcus granulosus ribonuclease H1 0.0365 0.2572 1
Echinococcus granulosus lamin dm0 0.0033 0.0112 0.0047
Toxoplasma gondii ribonuclease HI protein 0.0365 0.2572 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0108 0.0542
Brugia malayi hypothetical protein 0.0286 0.1985 0.7716
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Brugia malayi RNase H family protein 0.0365 0.2572 1
Onchocerca volvulus 0.0182 0.1222 0.4536
Echinococcus multilocularis musashi 0.0033 0.0112 0.0047
Schistosoma mansoni intermediate filament proteins 0.0033 0.0112 0.0012
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0302 0.1174
Leishmania major ribonuclease H1, putative 0.0365 0.2572 0.5
Schistosoma mansoni lamin 0.0033 0.0112 0.0012
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Echinococcus multilocularis lamin dm0 0.0033 0.0112 0.0047
Echinococcus multilocularis lamin 0.0033 0.0112 0.0047
Echinococcus multilocularis ribonuclease H1 0.0365 0.2572 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.028 0.0726
Trypanosoma brucei ingi protein (ORF1) 0.0396 0.2801 0.2728
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Echinococcus granulosus intermediate filament protein 0.0033 0.0112 0.0047
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Brugia malayi reverse transcriptase 0.0031 0.01 0.039
Trypanosoma cruzi ribonuclease H1, putative 0.0365 0.2572 1
Onchocerca volvulus 0.0058 0.0302 0.0816
Trichomonas vaginalis ribonuclease H1, putative 0.0365 0.2572 1
Brugia malayi intermediate filament protein 0.0033 0.0112 0.0435
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.028 0.0181
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Onchocerca volvulus Ribonuclease H1 homolog 0.0365 0.2572 1
Brugia malayi reverse transcriptase 0.0031 0.01 0.039
Brugia malayi Zinc knuckle family protein 0.0031 0.01 0.039
Loa Loa (eye worm) hypothetical protein 0.0033 0.0112 0.0564
Brugia malayi hypothetical protein 0.0182 0.1222 0.475
Brugia malayi Pao retrotransposon peptidase family protein 0.0031 0.01 0.039
Trypanosoma cruzi ribonuclease H1, putative 0.0365 0.2572 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1985 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1222 0.6155

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (binding) = 50.1187 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 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.

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