Detailed information for compound 65520

Basic information

Technical information
  • TDR Targets ID: 65520
  • Name: 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamo yl]-N-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-y l]thiophene-2-carboxamide
  • MW: 485.919 | Formula: C18H16ClN3O7S2
  • H donors: 3 H acceptors: 5 LogP: 2.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1cc2OCOc2cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(c1Cl)C
  • InChi: 1S/C18H16ClN3O7S2/c1-9-15(19)18(29-21-9)22-31(25,26)14-3-5-30-16(14)17(24)20-11-7-13-12(27-8-28-13)6-10(11)2-4-23/h3,5-7,22-23H,2,4,8H2,1H3,(H,20,24)
  • InChiKey: VESFHNMVCVQILM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(4-chloro-3-methyl-isoxazol-5-yl)sulfamoyl]-N-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]thiophene-2-carboxamide
  • 3-[(4-chloro-3-methyl-5-isoxazolyl)sulfamoyl]-N-[6-(2-hydroxyethyl)-1,3-benzodioxol-5-yl]-2-thiophenecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni gliotactin 0.0116 0.111 0.282
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.111 0.1609
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0444 0.5
Loa Loa (eye worm) hypothetical protein 0.0306 0.3938 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0444 0.0444
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.1467 0.1467
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.111 0.282
Echinococcus multilocularis carboxylesterase 5A 0.0306 0.3938 1
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.0079 0.0568 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.2735 0.2735
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0444 0.0444
Echinococcus granulosus BC026374 protein S09 family 0.0116 0.111 0.282
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Schistosoma mansoni aldehyde dehydrogenase 0.0079 0.0568 0.1443
Brugia malayi Carboxylesterase family protein 0.0116 0.111 0.282
Mycobacterium leprae PROBABLE ALDEHYDE DEHYDROGENASE (NAD+) DEPENDENT 0.0079 0.0568 0.3873
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.111 0.282
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.364 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Onchocerca volvulus 0.0116 0.111 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.1467 1
Echinococcus multilocularis acetylcholinesterase 0.0306 0.3938 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.111 0.1609
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0116 0.111 0.282
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0444 0.1127
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Loa Loa (eye worm) hypothetical protein 0.0306 0.3938 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0444 0.0444
Loa Loa (eye worm) carboxylesterase 0.0116 0.111 0.1609
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0444 0.1127
Loa Loa (eye worm) hypothetical protein 0.0116 0.111 0.1609
Echinococcus granulosus ras gtp binding protein rho1 0.0066 0.037 0.0939
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.364 1
Brugia malayi Carboxylesterase family protein 0.0116 0.111 0.282
Echinococcus multilocularis neuroligin 0.0116 0.111 0.282
Loa Loa (eye worm) hypothetical protein 0.0116 0.111 0.1609
Mycobacterium ulcerans carboxylesterase, LipT 0.0714 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0306 0.3938 1
Echinococcus multilocularis ras gtp binding protein rho1 0.0066 0.037 0.0939
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0444 0.5
Echinococcus multilocularis acetylcholinesterase 0.0306 0.3938 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0116 0.111 0.111
Onchocerca volvulus 0.0116 0.111 1
Schistosoma mansoni acetylcholinesterase 0.0116 0.111 0.282
Mycobacterium ulcerans aldehyde dehydrogenase (NAD+) dependent 0.0079 0.0568 0.0568
Schistosoma mansoni BC026374 protein (S09 family) 0.0116 0.111 0.282
Onchocerca volvulus 0.0116 0.111 1
Brugia malayi Carboxylesterase family protein 0.0306 0.3938 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0444 0.0444
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.1467 0.1467
Echinococcus granulosus neuroligin 0.0116 0.111 0.282
Echinococcus granulosus Fatty aldehyde dehydrogenase 0.0079 0.0568 0.1443
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0444 0.1127
Onchocerca volvulus 0.0116 0.111 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.111 0.1609
Echinococcus granulosus carboxylesterase 5A 0.0306 0.3938 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.111 0.1609
Brugia malayi Carboxylesterase family protein 0.0116 0.111 0.282
Echinococcus granulosus para nitrobenzyl esterase 0.0116 0.111 0.282
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Echinococcus granulosus acetylcholinesterase 0.0306 0.3938 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0444 0.1127
Schistosoma mansoni neuroligin 3 (S09 family) 0.0116 0.111 0.282
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0116 0.111 0.111
Echinococcus multilocularis para nitrobenzyl esterase 0.0116 0.111 0.282
Brugia malayi Carboxylesterase family protein 0.0116 0.111 0.282
Loa Loa (eye worm) hypothetical protein 0.0116 0.111 0.1609
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0116 0.111 0.282
Trichomonas vaginalis spcc417.12 protein, putative 0.0116 0.111 0.3051
Loa Loa (eye worm) acetylcholinesterase 1 0.0306 0.3938 1
Echinococcus multilocularis Fatty aldehyde dehydrogenase 0.0079 0.0568 0.1443
Echinococcus multilocularis aldehyde dehydrogenase family 3 member B1 0.0079 0.0568 0.1443
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0116 0.111 0.282
Loa Loa (eye worm) carboxylesterase 0.0116 0.111 0.1609
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.364 1
Loa Loa (eye worm) carboxylesterase 0.0306 0.3938 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0116 0.111 0.3051
Echinococcus granulosus acetylcholinesterase 0.0306 0.3938 1
Brugia malayi hypothetical protein 0.0116 0.111 0.282
Brugia malayi Aldehyde dehydrogenase protein 4 0.0079 0.0568 0.1443
Brugia malayi Carboxylesterase family protein 0.0306 0.3938 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 0.364 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase (NAD+) dependent 0.0079 0.0568 0.0568
Onchocerca volvulus Aldehyde dehydrogenase homolog 0.0079 0.0568 0.5118
Trypanosoma brucei aldehyde dehydrogenase family, putative 0.0079 0.0568 0.5
Onchocerca volvulus 0.0116 0.111 1
Treponema pallidum fructose-bisphosphate aldolase 0.0286 0.364 0.5
Trichomonas vaginalis succinate semialdehyde dehydrogenase, putative 0.0079 0.0568 0.1561
Echinococcus granulosus aldehyde dehydrogenase family 3 member B1 0.0079 0.0568 0.1443
Echinococcus multilocularis BC026374 protein (S09 family) 0.0116 0.111 0.282
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.0079 0.0568 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 nM In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 5.6 nM In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 16800 nM In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877
IC50 (binding) = 16800 nM In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay ChEMBL. 9171877

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

1 literature reference was collected for this gene.

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