Detailed information for compound 806110

Basic information

Technical information
  • TDR Targets ID: 806110
  • Name: 2-phenyl-N-(4-propan-2-ylphenyl)-3H-benzimida zole-5-sulfonamide
  • MW: 391.486 | Formula: C22H21N3O2S
  • H donors: 2 H acceptors: 3 LogP: 4.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccc1)C
  • InChi: 1S/C22H21N3O2S/c1-15(2)16-8-10-18(11-9-16)25-28(26,27)19-12-13-20-21(14-19)24-22(23-20)17-6-4-3-5-7-17/h3-15,25H,1-2H3,(H,23,24)
  • InChiKey: GMWSTABFRAUBSA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-isopropylphenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
  • C261-0160
  • NCGC00106655-01
  • EU-0024440

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica kinesin, putative 0.0137 0.0547 1
Onchocerca volvulus 0.006 0.001 0.3059
Loa Loa (eye worm) hypothetical protein 0.0063 0.0033 0.0149
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0063 0.0033 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0595 0.3739
Echinococcus multilocularis kinesin family 1 0.1056 0.6908 1
Echinococcus granulosus tumor protein p63 0.0408 0.2422 0.3474
Plasmodium vivax kinesin-5 0.0137 0.0547 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0014 0.0021
Schistosoma mansoni kinesin eg-5 0.0137 0.0547 0.0917
Toxoplasma gondii kinesin motor domain-containing protein 0.0137 0.0547 1
Echinococcus granulosus kinesin family 1 0.1056 0.6908 1
Echinococcus multilocularis tumor protein p63 0.0408 0.2422 0.3474
Brugia malayi hypothetical protein 0.0286 0.1574 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1503 1 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0571 0.3551 0.5
Giardia lamblia Kinesin-5 0.0137 0.0547 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0063 0.0033 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1503 1 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1574 0.2241
Schistosoma mansoni hypothetical protein 0.0919 0.5958 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.5366 0.7757
Schistosoma mansoni cellular tumor antigen P53 0.006 0.001 0.0017
Brugia malayi Kinesin motor domain containing protein 0.0137 0.0547 0.3473
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0595 0.3739
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0571 0.3551 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.0595 0.378
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1503 1 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.5366 0.7757
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0063 0.0033 0.0056
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.5366 0.9006
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0014 0.0086
Plasmodium falciparum kinesin-5 0.0137 0.0547 1
Onchocerca volvulus 0.0063 0.0033 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1574 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1574 0.2241
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0014 0.0021
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0063 0.0033 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0063 0.0033 0.0056
Loa Loa (eye worm) kinesin-like protein KLP2 0.0137 0.0547 0.343
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0063 0.0033 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0014 0.0086
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0063 0.0033 0.0213
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0063 0.0033 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1122 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 5.0119 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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