Detailed information for compound 1425389

Basic information

Technical information
  • TDR Targets ID: 1425389
  • Name: N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro -4H-cyclohepta[d][1,2]oxazole-3-carboxamide
  • MW: 346.378 | Formula: C18H22N2O5
  • H donors: 1 H acceptors: 2 LogP: 3.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cc(cc1OC)NC(=O)c1noc2c1CCCCC2
  • InChi: 1S/C18H22N2O5/c1-22-14-9-11(10-15(23-2)17(14)24-3)19-18(21)16-12-7-5-4-6-8-13(12)25-20-16/h9-10H,4-8H2,1-3H3,(H,19,21)
  • InChiKey: YEEMVDBMVGXPSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
  • SMR000308535
  • MLS000730259

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0392 0.2053 0.1155
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0503 0.3091 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.124 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0503 0.3091 1
Schistosoma mansoni tar DNA-binding protein 0.0872 0.6552 1
Loa Loa (eye worm) TAR-binding protein 0.0872 0.6552 0.5661
Brugia malayi latrophilin 2 splice variant baaae 0.0848 0.6322 0.5371
Brugia malayi Calcitonin receptor-like protein seb-1 0.124 1 1
Schistosoma mansoni tar DNA-binding protein 0.0872 0.6552 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.033 0.1466 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0392 0.2053 0.1155
Loa Loa (eye worm) RNA binding protein 0.0872 0.6552 0.5661
Schistosoma mansoni hypothetical protein 0.0848 0.6322 0.9489
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0503 0.3091 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.033 0.1466 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0872 0.6552 0.5661
Echinococcus multilocularis GPCR, family 2 0.0392 0.2053 0.1155
Echinococcus granulosus GPCR family 2 0.0392 0.2053 0.1155
Brugia malayi RNA recognition motif domain containing protein 0.0872 0.6552 0.5661
Schistosoma mansoni tar DNA-binding protein 0.0872 0.6552 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0503 0.3091 0.2306
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.033 0.1466 0.4744
Brugia malayi TAR-binding protein 0.0872 0.6552 0.5661
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0503 0.3091 0.3195
Echinococcus granulosus tar DNA binding protein 0.0872 0.6552 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0503 0.3091 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0503 0.3091 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0503 0.3091 0.3195
Brugia malayi RNA binding protein 0.0872 0.6552 0.5661
Schistosoma mansoni tar DNA-binding protein 0.0872 0.6552 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0392 0.2053 0.1155
Loa Loa (eye worm) hypothetical protein 0.0848 0.6322 0.5371
Brugia malayi Probable ClpP-like protease 0.0503 0.3091 0.1306
Loa Loa (eye worm) hypothetical protein 0.0503 0.3091 0.1306
Echinococcus multilocularis tar DNA binding protein 0.0872 0.6552 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0503 0.3091 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0503 0.3091 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0503 0.3091 0.5
Loa Loa (eye worm) hypothetical protein 0.124 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0503 0.3091 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0392 0.2053 0.1155
Schistosoma mansoni tar DNA-binding protein 0.0872 0.6552 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0503 0.3091 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0503 0.3091 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 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) 29.081 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 (functional) 37.933 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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