Detailed information for compound 1452046

Basic information

Technical information
  • TDR Targets ID: 1452046
  • Name: N-(2,6-dimethylphenyl)-1,3-diethyl-2-oxobenzi midazole-5-sulfonamide
  • MW: 373.469 | Formula: C19H23N3O3S
  • H donors: 1 H acceptors: 3 LogP: 2.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(=O)n(c2c1cc(cc2)S(=O)(=O)Nc1c(C)cccc1C)CC
  • InChi: 1S/C19H23N3O3S/c1-5-21-16-11-10-15(12-17(16)22(6-2)19(21)23)26(24,25)20-18-13(3)8-7-9-14(18)4/h7-12,20H,5-6H2,1-4H3
  • InChiKey: CVFZCKNGHIPLPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,6-dimethylphenyl)-1,3-diethyl-2-oxo-benzimidazole-5-sulfonamide
  • N-(2,6-dimethylphenyl)-1,3-diethyl-2-oxo-5-benzimidazolesulfonamide
  • N-(2,6-dimethylphenyl)-1,3-diethyl-2-keto-benzimidazole-5-sulfonamide
  • ZINC01080672
  • MLS000522861
  • SMR000128127
  • A3313/0140843

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1591 1
Loa Loa (eye worm) TAR-binding protein 0.0138 0.3876 0.3876
Loa Loa (eye worm) hypothetical protein 0.0043 0.053 0.053
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0 0.5
Brugia malayi beta-lactamase 0.0043 0.053 0.053
Schistosoma mansoni hypothetical protein 0.0043 0.0529 0.0085
Loa Loa (eye worm) hypothetical protein 0.0043 0.053 0.053
Loa Loa (eye worm) beta-lactamase 0.0043 0.053 0.053
Entamoeba histolytica hypothetical protein 0.0043 0.0529 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.053 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8858 1
Schistosoma mansoni glutaminase 0.031 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1591 0.1197
Leishmania major hypothetical protein, conserved 0.0043 0.053 0.333
Onchocerca volvulus 0.0043 0.053 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0138 0.3876 1
Brugia malayi beta-lactamase family protein 0.0043 0.053 0.053
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.053 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0529 0.0085
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1591 0.1197
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1591 0.112
Entamoeba histolytica hypothetical protein 0.0043 0.0529 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1124 0.1124
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1591 0.3173
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0447 0.0447
Brugia malayi TAR-binding protein 0.0138 0.3876 0.3876
Loa Loa (eye worm) hypothetical protein 0.0043 0.053 0.053
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3876 0.359
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.053 0.053
Loa Loa (eye worm) RNA binding protein 0.0138 0.3876 0.3876
Brugia malayi RNA binding protein 0.0138 0.3876 0.3876
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1591 0.112
Loa Loa (eye worm) glutaminase 2 0.031 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1591 0.3173
Mycobacterium leprae conserved hypothetical protein 0.0043 0.053 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.053 0.0003
Brugia malayi beta-lactamase family protein 0.0043 0.053 0.053
Loa Loa (eye worm) hypothetical protein 0.0043 0.053 0.053
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3876 0.359
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.053 0.0087
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0138 0.3876 0.3876
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.053 0.053
Onchocerca volvulus 0.0043 0.053 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0529 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1591 0.1274
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3876 0.359
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.053 0.0087
Plasmodium vivax hypothetical protein, conserved 0.0043 0.053 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1124 0.1124
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3876 0.359
Brugia malayi RNA recognition motif domain containing protein 0.0138 0.3876 0.3876
Toxoplasma gondii ABC1 family protein 0.0043 0.053 0.333
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1124 0.1124
Brugia malayi hypothetical protein 0.0043 0.0529 0.0529
Echinococcus multilocularis tar DNA binding protein 0.0138 0.3876 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.053 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.053 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0447 0.0447
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1591 1
Onchocerca volvulus 0.0043 0.053 0.5
Loa Loa (eye worm) glutaminase 0.031 1 1
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3876 0.359
Trichomonas vaginalis glutaminase, putative 0.031 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1591 0.112
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1124 0.1124
Mycobacterium ulcerans glutaminase 0.031 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.053 0.0003
Entamoeba histolytica hypothetical protein 0.0043 0.0529 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.053 0.053
Loa Loa (eye worm) hypothetical protein 0.0043 0.053 0.053

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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