Detailed information for compound 260249

Basic information

Technical information
  • TDR Targets ID: 260249
  • Name: N-(6-chloropyridazin-3-yl)-2-[4-(2-methylprop yl)phenyl]benzenesulfonamide
  • MW: 401.91 | Formula: C20H20ClN3O2S
  • H donors: 1 H acceptors: 4 LogP: 4.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1ccc(cc1)c1ccccc1S(=O)(=O)Nc1ccc(nn1)Cl)C
  • InChi: 1S/C20H20ClN3O2S/c1-14(2)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)27(25,26)24-20-12-11-19(21)22-23-20/h3-12,14H,13H2,1-2H3,(H,23,24)
  • InChiKey: IDKZDPXGGWGTFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(6-chloropyridazin-3-yl)-2-(4-isobutylphenyl)benzenesulfonamide
  • N-(6-chloro-3-pyridazinyl)-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
Giardia lamblia Aldose reductase 0.0388 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus granulosus aldo keto reductase 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0388 1 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0388 1 0.5
Toxoplasma gondii aldose reductase, putative 0.0388 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Leishmania major prostaglandin f synthase, putative 0.0388 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Onchocerca volvulus 0.0388 1 0.5
Giardia lamblia Aldose reductase 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0388 1 0.5
Echinococcus granulosus aldo keto reductase 0.0388 1 1
Loa Loa (eye worm) hypothetical protein 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Echinococcus granulosus aldo keto reductase 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Entamoeba histolytica aldose reductase, putative 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Loa Loa (eye worm) oxidoreductase 0.0388 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Onchocerca volvulus 0.0388 1 0.5
Echinococcus granulosus hypothetical protein 0.0388 1 1
Entamoeba histolytica aldose reductase, putative 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Entamoeba histolytica aldose reductase, putative 0.0388 1 0.5
Onchocerca volvulus 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0388 1 0.5
Onchocerca volvulus 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Schistosoma mansoni pol-related 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0388 1 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0388 1 0.5
Leishmania major aldo-keto reductase-like protein 0.0388 1 0.5
Trypanosoma cruzi aldo-keto reductase 0.0388 1 0.5
Trypanosoma brucei prostaglandin f synthase 0.0388 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Onchocerca volvulus 0.0388 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0388 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Loa Loa (eye worm) oxidoreductase 0.0388 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Schistosoma mansoni aldo-keto reductase 0.0388 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Loa Loa (eye worm) oxidoreductase 0.0388 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0388 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Onchocerca volvulus 0.0388 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0388 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0388 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0388 1 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0388 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1

Activities

Activity type Activity value Assay description Source Reference
Kb app (binding) = 1 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 app (binding) = 1 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) = 0.4 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) = 0.4 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) = 44 uM Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor) ChEMBL. 9857090
Ki (binding) = 44 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.