Detailed information for compound 791905

Basic information

Technical information
  • TDR Targets ID: 791905
  • Name: 4-tert-butyl-N-(1,3-dimethyl-6-morpholin-4-yl -2-oxobenzimidazol-5-yl)benzenesulfonamide
  • MW: 458.574 | Formula: C23H30N4O4S
  • H donors: 1 H acceptors: 3 LogP: 2.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(=O)n(c2c1cc(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c(c2)N1CCOCC1)C
  • InChi: 1S/C23H30N4O4S/c1-23(2,3)16-6-8-17(9-7-16)32(29,30)24-18-14-20-21(26(5)22(28)25(20)4)15-19(18)27-10-12-31-13-11-27/h6-9,14-15,24H,10-13H2,1-5H3
  • InChiKey: PIDKUXGKJPKDGN-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-tert-butyl-N-(1,3-dimethyl-6-morpholino-2-oxo-benzimidazol-5-yl)benzenesulfonamide
  • 4-tert-butyl-N-(1,3-dimethyl-6-morpholino-2-oxo-5-benzimidazolyl)benzenesulfonamide
  • 4-tert-butyl-N-(2-keto-1,3-dimethyl-6-morpholino-benzimidazol-5-yl)benzenesulfonamide
  • 4-tert-butyl-N-(1,3-dimethyl-6-morpholin-4-yl-2-oxo-benzimidazol-5-yl)benzenesulfonamide
  • C301-6328
  • NCGC00107364-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0332 0.0848
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0024 0.0092
Loa Loa (eye worm) glutaminase 2 0.033 0.3897 0.4615
Brugia malayi Peptidase family M1 containing protein 0.0078 0.0569 0.06
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0017 0.0016
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0332 0.035
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0017 0.0041
Schistosoma mansoni survival motor neuron protein 0.0047 0.0158 0.0401
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0332 0.0848
Entamoeba histolytica aminopeptidase, putative 0.0222 0.2464 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0017 0.0019
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0222 0.2464 0.2463
Loa Loa (eye worm) hypothetical protein 0.0078 0.0569 0.0673
Brugia malayi Pre-SET motif family protein 0.0036 0.0017 0.0017
Trypanosoma cruzi aminopeptidase, putative 0.0078 0.0569 0.2306
Brugia malayi hypothetical protein 0.0229 0.256 0.2702
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0332 0.0848
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0078 0.0569 0.1458
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0024 0.0058
Mycobacterium ulcerans glutaminase 0.033 0.3897 1
Toxoplasma gondii aminopeptidase N protein 0.0078 0.0569 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0222 0.2464 0.2602
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.2478 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0332 0.0848
Toxoplasma gondii aminopeptidase N, putative 0.0078 0.0569 1
Brugia malayi glutaminase DH11.1 0.033 0.3897 0.4114
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.256 0.2559
Schistosoma mansoni aminopeptidase A (M01 family) 0.0078 0.0569 0.1458
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0024 0.0023
Loa Loa (eye worm) TATA binding protein associated factor 0.0078 0.0569 0.0673
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0078 0.0569 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0078 0.0569 0.0568
Loa Loa (eye worm) glutaminase 0.033 0.3897 0.4615
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0222 0.2464 0.2463
Loa Loa (eye worm) hypothetical protein 0.006 0.033 0.0389
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0017 0.0041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0722 0.1851
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0017 0.0041
Trypanosoma brucei Aminopeptidase M1, putative 0.0222 0.2464 1
Brugia malayi hypothetical protein 0.0078 0.0569 0.06
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0222 0.2464 0.6322
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.0722 0.0761
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0024 0.0026
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0024 0.0092
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0078 0.0569 0.2306
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0037 0.0024 0.0058
Mycobacterium ulcerans aminopeptidase N PepN 0.0078 0.0569 0.1458
Onchocerca volvulus 0.0222 0.2464 0.2601
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0017 0.0041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0722 0.1851
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0332 0.1334
Brugia malayi Peptidase family M1 containing protein 0.0222 0.2464 0.2601
Trichomonas vaginalis glutaminase, putative 0.033 0.3897 1
Echinococcus granulosus ubiquitin specific protease 41 0.0037 0.0024 0.0026
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0332 0.033
Loa Loa (eye worm) hypothetical protein 0.0229 0.256 0.3031
Echinococcus multilocularis muscleblind protein 0.0291 0.3375 0.3374
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0078 0.0569 0.2306
Echinococcus granulosus leukotriene A 4 hydrolase 0.0078 0.0569 0.0601
Loa Loa (eye worm) hypothetical protein 0.0531 0.6548 0.7755
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0222 0.2464 1
Onchocerca volvulus 0.0036 0.0017 0.0017
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0222 0.2464 0.2463
Plasmodium vivax SET domain protein, putative 0.0036 0.0017 0.0282
Loa Loa (eye worm) hypothetical protein 0.0078 0.0569 0.0673
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0037 0.0024 0.5
Brugia malayi TATA binding protein associated factor 0.0078 0.0569 0.06
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0222 0.2464 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0722 0.0721
Trypanosoma brucei Aminopeptidase M1, putative 0.0222 0.2464 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.0722 0.0721
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0222 0.2464 0.6322
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0024 0.0058
Loa Loa (eye worm) hypothetical protein 0.0078 0.0569 0.0673
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0078 0.0569 0.0673
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0078 0.0569 0.1458
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0017 0.0016
Loa Loa (eye worm) hypothetical protein 0.0144 0.1437 0.17
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0722 0.0763
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3316 0.8508
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0222 0.2464 0.2463
Trypanosoma cruzi aminopeptidase, putative 0.0222 0.2464 1
Echinococcus granulosus muscleblind protein 0.0291 0.3375 0.3564
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0017 0.0282
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0222 0.2464 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0001 0.5
Onchocerca volvulus 0.0753 0.947 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0222 0.2464 0.2602
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.0722 0.0854
Loa Loa (eye worm) hypothetical protein 0.0291 0.3375 0.3997
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0222 0.2464 0.2602
Loa Loa (eye worm) hypothetical protein 0.0037 0.0024 0.0027
Onchocerca volvulus 0.0286 0.3316 0.35
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0037 0.0024 0.0058
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0024 0.0092
Loa Loa (eye worm) peptidase family M1 containing protein 0.0609 0.7575 0.8972
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0001 0.0002
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0024 0.0058
Onchocerca volvulus 0.0047 0.0158 0.0165
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.0722 0.1851
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.1437 0.1436
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0144 0.1437 0.5828
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0222 0.2464 0.2463
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.0722 0.0763
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0078 0.0569 0.2306
Schistosoma mansoni hypothetical protein 0.0047 0.0158 0.0401
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0037 0.0024 0.0092
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0078 0.0569 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0158 0.0165
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0222 0.2464 0.2463
Schistosoma mansoni cellular tumor antigen P53 0.006 0.033 0.0843
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0332 0.0848
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0226 0.2529 0.2994
Trypanosoma brucei aminopeptidase, putative 0.0078 0.0569 0.2306
Mycobacterium ulcerans aminopeptidase N PepN 0.0222 0.2464 0.6322
Toxoplasma gondii aminopeptidase n, putative 0.0078 0.0569 1
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0078 0.0569 0.5
Loa Loa (eye worm) aminopeptidase N 0.0222 0.2464 0.2918
Loa Loa (eye worm) hypothetical protein 0.0675 0.8442 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0222 0.2464 0.2602
Onchocerca volvulus 0.0078 0.0569 0.06
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0078 0.0569 0.0601
Loa Loa (eye worm) hypothetical protein 0.0144 0.1437 0.17
Trypanosoma cruzi Aminopeptidase M1, putative 0.0222 0.2464 1
Brugia malayi follicle stimulating hormone receptor 0.0226 0.2529 0.2669
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0078 0.0569 0.2306
Brugia malayi Peptidase family M1 containing protein 0.0753 0.947 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0078 0.0569 0.2306
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0222 0.2464 0.6322
Brugia malayi Pre-SET motif family protein 0.0251 0.2858 0.3016
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0222 0.2464 0.6322
Echinococcus granulosus tumor protein p63 0.0408 0.4925 0.5201
Echinococcus granulosus aminopeptidase N 0.0753 0.947 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0144 0.1437 0.3685
Echinococcus multilocularis aminopeptidase N 0.0753 0.947 0.947
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0017 0.0018
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0332 0.5817
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0024 0.0023
Onchocerca volvulus 0.006 0.033 0.0347
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0078 0.0569 0.0601
Echinococcus multilocularis tumor protein p63 0.0408 0.4925 0.4924
Brugia malayi Muscleblind-like protein 0.0291 0.3375 0.3563
Brugia malayi hypothetical protein 0.0222 0.2464 0.2601
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2858 0.3384
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0078 0.0569 0.1458
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0332 0.1341
Echinococcus multilocularis ubiquitin specific protease 41 0.0037 0.0024 0.0023
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0078 0.0569 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.0291 0.3375 0.3997
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0222 0.2464 1
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0078 0.0569 0.2306
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0037 0.0024 0.0024
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0024 0.0026
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.256 0.2704
Schistosoma mansoni glutaminase 0.033 0.3897 1
Echinococcus multilocularis muscleblind protein 1 0.0291 0.3375 0.3374

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 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) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 23.1093 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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.

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