Detailed information for compound 1237626

Basic information

Technical information
  • TDR Targets ID: 1237626
  • Name: 4-[3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl ]phenyl]sulfonylmorpholine
  • MW: 399.467 | Formula: C19H21N5O3S
  • H donors: 0 H acceptors: 5 LogP: 2.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1c1nnn(n1)Cc1cccc(c1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C19H21N5O3S/c1-15-5-2-3-8-18(15)19-20-22-24(21-19)14-16-6-4-7-17(13-16)28(25,26)23-9-11-27-12-10-23/h2-8,13H,9-12,14H2,1H3
  • InChiKey: UIFVSBKBTAQFHY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[3-[[5-(2-methylphenyl)-2-tetrazolyl]methyl]phenyl]sulfonylmorpholine
  • 4-[3-[[5-(2-methylphenyl)-1,2,3,4-tetrazol-2-yl]methyl]phenyl]sulfonylmorpholine
  • ZINC04956843

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis acetylcholinesterase 0.0309 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0309 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0309 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0309 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0309 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0309 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0309 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0309 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0309 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0309 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0309 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0309 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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