Detailed information for compound 953824

Basic information

Technical information
  • TDR Targets ID: 953824
  • Name: 1-(2-chlorophenyl)-N-[1-(1-phenylethyl)benzim idazol-5-yl]methanesulfonamide
  • MW: 425.931 | Formula: C22H20ClN3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)ncn2C(c1ccccc1)C
  • InChi: 1S/C22H20ClN3O2S/c1-16(17-7-3-2-4-8-17)26-15-24-21-13-19(11-12-22(21)26)25-29(27,28)14-18-9-5-6-10-20(18)23/h2-13,15-16,25H,14H2,1H3
  • InChiKey: LGZJDOMWASTSDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2-chlorophenyl)-N-[1-(1-phenylethyl)-5-benzimidazolyl]methanesulfonamide
  • ST5438960

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group I, member 2 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
Brugia malayi ecdysteroid receptor nuclear receptor subfamily 1, group I, member 2 434 aa 427 aa 25.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein kinase shaggy 0.0211 0.5094 0.5749
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0211 0.5094 0.5749
Brugia malayi p70 ribosomal S6 kinase beta 0.0383 0.965 0.9498
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.5094 0.5094
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.025 0.6145 0.8672
Trypanosoma cruzi Protein kinase B 0.0268 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Trichomonas vaginalis AGC family protein kinase 0.0132 0.3028 0.3028
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.5094 0.5094
Loa Loa (eye worm) AGC/AKT protein kinase 0.0396 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.025 0.6145 0.8672
Echinococcus granulosus nervana 2 0.025 0.6145 0.8672
Trichomonas vaginalis AGC family protein kinase 0.0132 0.3028 0.3028
Onchocerca volvulus 0.0211 0.5094 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0211 0.5094 0.5094
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0255 0.6272 0.9026
Toxoplasma gondii AGC kinase 0.0383 0.965 1
Brugia malayi intracellular kinase 0.0211 0.5094 0.2963
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0211 0.5094 1
Echinococcus granulosus serine/threonine protein kinase 0.0268 0.6622 1
Trypanosoma brucei protein kinase, putative 0.0211 0.5094 0.5094
Plasmodium vivax glycogen synthase kinase 3, putative 0.0211 0.5094 0.8122
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0211 0.5094 0.5749
Entamoeba histolytica protein kinase, putative 0.0132 0.3028 0.3028
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0268 0.6622 1
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0255 0.6272 1
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0268 0.6622 1
Entamoeba histolytica protein kinase, putative 0.0211 0.5094 0.5094
Entamoeba histolytica protein kinase, putative 0.0383 0.965 0.965
Trypanosoma brucei rac serine-threonine kinase, putative 0.0396 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0211 0.5094 0.2963
Echinococcus multilocularis rac serine:threonine kinase 0.0268 0.6622 1
Echinococcus multilocularis nervana 2 0.025 0.6145 0.8672
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0255 0.6272 0.9026
Plasmodium falciparum glycogen synthase kinase 3 0.0211 0.5094 0.8122
Schistosoma mansoni serine/threonine-protein kinase 0.0268 0.6622 1
Entamoeba histolytica protein kinase 2, putative 0.0255 0.6272 0.6272
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0211 0.5094 0.5749
Entamoeba histolytica protein kinase, putative 0.0396 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0268 0.6622 0.6622
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0255 0.6272 1
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0128 0.2901 0.2901
Echinococcus granulosus serine threonine protein kinase nrc 0.0255 0.6272 0.9026
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0211 0.5094 0.5279
Trichomonas vaginalis AGC family protein kinase 0.0132 0.3028 0.3028
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0211 0.5094 0.7693
Echinococcus granulosus Glutaredoxin protein 5 0.025 0.6145 0.8672
Entamoeba histolytica protein kinase, putative 0.0396 1 1
Trichomonas vaginalis AGC family protein kinase 0.0146 0.3378 0.3378
Echinococcus multilocularis Glutaredoxin protein 5 0.025 0.6145 0.8672
Echinococcus multilocularis nervana 2 0.025 0.6145 0.8672
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0255 0.6272 0.9472
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0383 0.965 0.9498
Trichomonas vaginalis AGC family protein kinase 0.0396 1 1
Echinococcus granulosus nervana 2 0.025 0.6145 0.8672
Giardia lamblia Kinase, AGC PKA 0.0255 0.6272 1
Echinococcus multilocularis protein kinase shaggy 0.0211 0.5094 0.5749
Entamoeba histolytica protein kinase domain containing protein 0.0211 0.5094 0.5094
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0211 0.5094 0.2963
Entamoeba histolytica PH domain containing protein kinase, putative 0.0268 0.6622 0.6622

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 49 nM Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells ChEMBL. 18304819
EC50 (binding) = 809 nM Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin ChEMBL. 18304819

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.