Detailed information for compound 256655

Basic information

Technical information
  • TDR Targets ID: 256655
  • Name: N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methy lpropyl)phenyl]benzenesulfonamide
  • MW: 427.517 | Formula: C22H25N3O4S
  • H donors: 1 H acceptors: 4 LogP: 4.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)nc(n1)NS(=O)(=O)c1ccccc1c1ccc(cc1)CC(C)C
  • InChi: 1S/C22H25N3O4S/c1-15(2)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)30(26,27)25-22-23-20(28-3)14-21(24-22)29-4/h5-12,14-15H,13H2,1-4H3,(H,23,24,25)
  • InChiKey: DMDOZLAWJSQBRQ-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(4,6-dimethoxypyrimidin-2-yl)-2-(4-isobutylphenyl)benzenesulfonamide
  • N-(4,6-dimethoxy-2-pyrimidinyl)-2-(4-isobutylphenyl)benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Endothelin receptor ET-A 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
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.2088 0.8023 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.2088 0.8023 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.2088 0.8023 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.2088 0.8023 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2435 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.2088 0.8023 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.2088 0.8023 0.8023
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 0.8023
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.2088 0.8023 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2088 0.8023 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 0.8023
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.2088 0.8023 0.8023
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2088 0.8023 0.5
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.2088 0.8023 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.2088 0.8023 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.2088 0.8023 0.5
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.2088 0.8023 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.2088 0.8023 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 0.8023
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.2088 0.8023 0.8023
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1334 0.3734 0.4347
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2088 0.8023 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.2088 0.8023 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.2088 0.8023 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.2088 0.8023 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.2088 0.8023 0.5
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.2435 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.2088 0.8023 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.141 0.417 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.2088 0.8023 1
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.2435 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.141 0.417 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.2088 0.8023 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0754 0.0436 0.0543
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1334 0.3734 0.4347
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.2088 0.8023 0.8023

Activities

Activity type Activity value Assay description Source Reference
Kb (binding) uM Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay. ChEMBL. 9857090
KB (binding) 0 uM Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay. ChEMBL. 9857090
Ki (binding) = 3.9 uM Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor ChEMBL. 9857090
Ki (binding) = 3.9 uM Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor ChEMBL. 9857090
Ki (binding) = 50 uM Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor) ChEMBL. 9857090
Ki (binding) = 50 uM Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor) ChEMBL. 9857090

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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