Detailed information for compound 36651

Basic information

Technical information
  • TDR Targets ID: 36651
  • Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-hydroxynap hthalene-1-sulfonamide
  • MW: 318.348 | Formula: C15H14N2O4S
  • H donors: 2 H acceptors: 4 LogP: 2.89 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(c1C)NS(=O)(=O)c1cccc2c1cccc2O
  • InChi: 1S/C15H14N2O4S/c1-9-10(2)16-21-15(9)17-22(19,20)14-8-4-5-11-12(14)6-3-7-13(11)18/h3-8,17-18H,1-2H3
  • InChiKey: YOPBFWQDJCIHDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3,4-dimethylisoxazol-5-yl)-5-hydroxy-naphthalene-1-sulfonamide
  • N-(3,4-dimethyl-5-isoxazolyl)-5-hydroxy-1-naphthalenesulfonamide
  • N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-hydroxy-naphthalene-1-sulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL References
Homo sapiens endothelin receptor type B Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0907 0.4817 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1541 1 1
Echinococcus multilocularis dihydrofolate reductase 0.1541 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1541 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0907 0.4817 0.5
Echinococcus granulosus dihydrofolate reductase 0.1541 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.1541 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0907 0.4817 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0907 0.4817 0.5
Schistosoma mansoni dihydrofolate reductase 0.1541 1 1
Chlamydia trachomatis dihydrofolate reductase 0.1541 1 0.5
Brugia malayi Dihydrofolate reductase 0.1541 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1541 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0907 0.4817 0.5
Onchocerca volvulus 0.0318 0 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0907 0.4817 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.068 uM Inhibition of [125I]-endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells ChEMBL. 7861414
IC50 (binding) = 0.068 uM Inhibition of [125I]-endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells ChEMBL. 7861414
IC50 (binding) = 7.8 uM Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells. ChEMBL. 7731020
IC50 (functional) = 7.8 uM Antagonism of ET1 induced increase in intracellular Ca+2 in rabbit carotid artery rings ChEMBL. 8308857
IC50 (binding) = 7.8 uM Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells. ChEMBL. 7731020
IC50 (functional) = 7.8 uM Antagonism of ET1 induced increase in intracellular Ca+2 in rabbit carotid artery rings ChEMBL. 8308857
K Bapp (functional) = 100 uM Antagonism of Endothelin A receptor induced increase in intracellular Ca+2 in rabbit carotid artery rings ChEMBL. 8308857
K Bapp (functional) = 100 uM Antagonism of Endothelin A receptor induced increase in intracellular Ca+2 in rabbit carotid artery rings ChEMBL. 8308857
KB app (functional) = 100 uM In vitro functional antagonistic testing by obtaining ET-1 concentration response curves in rabbit carotid artery rings in the presence or absence of antagonist. ChEMBL. 7731020

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

3 literature references were collected for this gene.

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