Detailed information for compound 707841

Basic information

Technical information
  • TDR Targets ID: 707841
  • Name: 4-tert-butyl-N-(1,3-dimethyl-2-oxobenzimidazo l-5-yl)benzenesulfonamide
  • MW: 373.469 | Formula: C19H23N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(C)c2c(n1C)cc(cc2)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C19H23N3O3S/c1-19(2,3)13-6-9-15(10-7-13)26(24,25)20-14-8-11-16-17(12-14)22(5)18(23)21(16)4/h6-12,20H,1-5H3
  • InChiKey: RYTIJJCFPOUMGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-tert-butyl-N-(1,3-dimethyl-2-oxo-benzimidazol-5-yl)benzenesulfonamide
  • 4-tert-butyl-N-(1,3-dimethyl-2-oxo-5-benzimidazolyl)benzenesulfonamide
  • 4-tert-butyl-N-(2-keto-1,3-dimethyl-benzimidazol-5-yl)benzenesulfonamide
  • 4-tert-butyl-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
  • MLS000663323
  • SMR000300888
  • ZINC01061475

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase 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 Aldehyde dehydrogenase X, mitochondrial precursor, 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
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
Schistosoma mansoni 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major 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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans Mitochondrial 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
Toxoplasma gondii 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 granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
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
Entamoeba histolytica hypothetical protein 0.0043 0.3058 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.5834 0.5
Brugia malayi Bromodomain containing protein 0.0111 0.9288 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.5834 0.5767
Brugia malayi hypothetical protein 0.0043 0.3058 0.3178
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0108 0.9023 1
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.1748 0.3555
Giardia lamblia PHD finger protein 15 0.0029 0.1748 0.5
Brugia malayi PHD-finger family protein 0.0029 0.1748 0.1743
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0156 0.0173
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.5834 0.5767
Echinococcus multilocularis enhancer of polycomb 0.0018 0.0687 0.0539
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0156 0.0173
Schistosoma mansoni enhancer of polycomb 0.0018 0.0687 0.0762
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.5834 0.6465
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0156 0.0173
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3058 0.3389
Schistosoma mansoni enhancer of polycomb 0.0018 0.0687 0.0762
Loa Loa (eye worm) jmjC domain-containing protein 0.002 0.0857 0.1565
Echinococcus granulosus enhancer of polycomb 0.0018 0.0687 0.0539
Entamoeba histolytica hypothetical protein 0.0043 0.3058 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3058 0.2948
Echinococcus granulosus enhancer of polycomb 0.0018 0.0687 0.0539
Entamoeba histolytica hypothetical protein 0.0043 0.3058 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0156 0.0173
Plasmodium falciparum phd finger protein, putative 0.0029 0.1748 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0156 0.0173
Schistosoma mansoni coup transcription factor 0.0012 0.0156 0.0173
Entamoeba histolytica hypothetical protein 0.0043 0.3058 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.5834 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.1748 0.3555
Schistosoma mansoni enhancer of polycomb 0.0018 0.0687 0.0762
Loa Loa (eye worm) hypothetical protein 0.006 0.4633 1
Brugia malayi jmjC domain containing protein 0.002 0.0857 0.0767
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.5834 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0156 0.0173
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0156 0.0173
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.5834 0.5
Echinococcus multilocularis peregrin 0.0118 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3058 0.2948
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.1748 0.1617
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0156 0.0173
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.002 0.0857 0.0712
Schistosoma mansoni hypothetical protein 0.0043 0.3058 0.3389
Trichomonas vaginalis conserved hypothetical protein 0.006 0.4633 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0156 0.0173
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.5834 0.6465
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0156 0.0173
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0156 0.0173
Plasmodium vivax hypothetical protein, conserved 0.0029 0.1748 0.5
Schistosoma mansoni enhancer of polycomb 0.0018 0.0687 0.0762
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.1748 0.1617
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.5834 0.5
Onchocerca volvulus Alhambra homolog 0.0029 0.1748 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.5834 0.5
Echinococcus multilocularis enhancer of polycomb 0.0018 0.0687 0.0539
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0156 0.0173
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.002 0.0857 0.0712
Schistosoma mansoni hypothetical protein 0.0029 0.1748 0.1937

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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) = 2.2387 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 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) 10.3225 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) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 79.4328 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) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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.

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