Detailed information for compound 870749

Basic information

Technical information
  • TDR Targets ID: 870749
  • Name: N-(1-tert-butylbenzimidazol-5-yl)-4-methylben zenesulfonamide
  • MW: 343.443 | Formula: C18H21N3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)ncn2C(C)(C)C
  • InChi: 1S/C18H21N3O2S/c1-13-5-8-15(9-6-13)24(22,23)20-14-7-10-17-16(11-14)19-12-21(17)18(2,3)4/h5-12,20H,1-4H3
  • InChiKey: QRPOOLQLYZEDAA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1-tert-butylbenzimidazol-5-yl)-4-methyl-benzenesulfonamide
  • N-(1-tert-butyl-5-benzimidazolyl)-4-methylbenzenesulfonamide
  • MLS000107640
  • SMR000103606
  • ZINC00239206
  • STK052221
  • BAS 00990100
  • N-(1-tert-Butyl-1H-benzoimidazol-5-yl)-4-methyl-benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0132 0.0132
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0012 0.0135 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0012 0.0135 0.0135
Brugia malayi hypothetical protein 0.0153 0.3011 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.01 0.1938 0.6437
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0132 0.0132
Echinococcus multilocularis geminin 0.0205 0.4074 0.4074
Schistosoma mansoni hypothetical protein 0.0494 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0209 0.0209
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0132 0.0132
Schistosoma mansoni tyrosinase precursor 0.0477 0.9647 0.9647
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0012 0.0135 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0132 0.0132
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.0016 0.0209 0.0693
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0132 0.0132
Echinococcus multilocularis acetylcholinesterase 0.0073 0.1381 0.1381
Loa Loa (eye worm) carboxylesterase 0.0012 0.0135 0.0449
Schistosoma mansoni tyrosinase precursor 0.0477 0.9647 0.9647
Onchocerca volvulus 0.01 0.1938 0.6437
Loa Loa (eye worm) hypothetical protein 0.0073 0.1381 0.4586
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0132 0.0132
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0914 0.3037
Echinococcus granulosus geminin 0.0205 0.4074 0.4074
Loa Loa (eye worm) carboxylesterase 0.0073 0.1381 0.4586
Loa Loa (eye worm) hypothetical protein 0.005 0.0914 0.3037
Echinococcus multilocularis neuroligin 0.0012 0.0135 0.0135
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0059 0.0059
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0132 0.0132
Schistosoma mansoni hypothetical protein 0.0016 0.0209 0.0209
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0132 0.0439
Loa Loa (eye worm) hypothetical protein 0.0006 0.0014 0.0047
Loa Loa (eye worm) hypothetical protein 0.0153 0.3011 1
Brugia malayi Carboxylesterase family protein 0.0073 0.1381 0.4586
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0132 0.0132
Loa Loa (eye worm) ShTK domain-containing protein 0.01 0.1938 0.6437
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0132 0.0132
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0132 0.0132
Onchocerca volvulus 0.01 0.1938 0.6437
Loa Loa (eye worm) hypothetical protein 0.0012 0.0135 0.0449
Schistosoma mansoni cpg binding protein 0.0037 0.0633 0.0633
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0132 0.0132
Brugia malayi hypothetical protein 0.0006 0.0014 0.0047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0132 0.0439
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0132 0.0132
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0132 0.0439
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0102 0.0102
Schistosoma mansoni cpg binding protein 0.0035 0.0592 0.0592
Echinococcus granulosus BC026374 protein S09 family 0.0012 0.0135 0.0135
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0132 0.0132
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.01 0.1938 0.6437
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0059
Onchocerca volvulus 0.0012 0.0135 0.0449
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0014 0.0047
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0014 0.0014
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0132 0.0439
Echinococcus granulosus GPCR family 2 0.0016 0.0209 0.0209
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0209 0.0693
Schistosoma mansoni hypothetical protein 0.0016 0.0209 0.0209
Schistosoma mansoni hypothetical protein 0.0016 0.0209 0.0209
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0132 0.0132
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0132 0.0439
Schistosoma mansoni hypothetical protein 0.0205 0.4074 0.4074
Schistosoma mansoni BC026374 protein (S09 family) 0.0012 0.0135 0.0135
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0132 0.0132
Brugia malayi Carboxylesterase family protein 0.0012 0.0135 0.0449
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0209 0.0693
Schistosoma mansoni acetylcholinesterase 0.0012 0.0135 0.0135
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Echinococcus granulosus acetylcholinesterase 0.0073 0.1381 0.1381
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0209 0.0209
Brugia malayi Common central domain of tyrosinase family protein 0.01 0.1938 0.6437
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0914 0.3037
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0132 0.0439
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.01 0.1938 0.6437
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0209 0.0693
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.01 0.1938 0.6437
Schistosoma mansoni hypothetical protein 0.0016 0.0209 0.0209
Echinococcus multilocularis cpg binding protein 0.0037 0.0633 0.0633
Schistosoma mansoni cpg binding protein 0.0037 0.0633 0.0633
Echinococcus granulosus para nitrobenzyl esterase 0.0012 0.0135 0.0135
Loa Loa (eye worm) hypothetical protein 0.01 0.1938 0.6437
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0132 0.0439
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0914 0.3037
Onchocerca volvulus 0.0012 0.0135 0.0449
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0006 0.0014 0.0047
Echinococcus multilocularis BC026374 protein (S09 family) 0.0012 0.0135 0.0135
Echinococcus multilocularis carboxylesterase 5A 0.0073 0.1381 0.1381
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0132 0.0132
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0132 0.0439
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0132 0.0439
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0012 0.0135 0.0135
Brugia malayi steroid hormone receptor 0.0012 0.0132 0.0439
Echinococcus granulosus acetylcholinesterase 0.0073 0.1381 0.1381
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0209 0.0209
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Brugia malayi Carboxylesterase family protein 0.0012 0.0135 0.0449
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0132 0.0132
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0014 0.0047
Schistosoma mansoni gliotactin 0.0012 0.0135 0.0135
Echinococcus multilocularis para nitrobenzyl esterase 0.0012 0.0135 0.0135
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0592 0.1968
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0132 0.0132
Loa Loa (eye worm) tyrosinase 1 0.01 0.1938 0.6437
Loa Loa (eye worm) hypothetical protein 0.0006 0.0014 0.0047
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Echinococcus multilocularis acetylcholinesterase 0.0073 0.1381 0.1381
Loa Loa (eye worm) hypothetical protein 0.0006 0.0014 0.0047
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0132 0.0132
Schistosoma mansoni hypothetical protein 0.0034 0.0588 0.0588
Brugia malayi nuclear hormone receptor 0.0012 0.0132 0.0439
Trichomonas vaginalis spcc417.12 protein, putative 0.0012 0.0135 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0132 0.0439
Echinococcus multilocularis GPCR, family 2 0.0016 0.0209 0.0209
Brugia malayi hypothetical protein 0.0012 0.0135 0.0449
Schistosoma mansoni neuroligin 3 (S09 family) 0.0012 0.0135 0.0135
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0132 0.0439
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0102 0.0338
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0132 0.0132
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0012 0.0135 0.0135
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0132 0.0132
Echinococcus granulosus carboxylesterase 5A 0.0073 0.1381 0.1381
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Loa Loa (eye worm) hypothetical protein 0.0012 0.0135 0.0449
Mycobacterium tuberculosis Carboxylesterase LipT 0.0012 0.0135 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0012 0.0135 0.0135
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0132 0.0439
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Brugia malayi hypothetical protein 0.0006 0.0014 0.0047
Brugia malayi Carboxylesterase family protein 0.0073 0.1381 0.4586
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0132 0.0439
Brugia malayi Carboxylesterase family protein 0.0012 0.0135 0.0449
Loa Loa (eye worm) hypothetical protein 0.0073 0.1381 0.4586
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0132 0.0439
Brugia malayi ecdysteroid receptor 0.0012 0.0132 0.0439
Loa Loa (eye worm) hypothetical protein 0.0012 0.0135 0.0449
Loa Loa (eye worm) hypothetical protein 0.0012 0.0135 0.0449
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0588 0.1952
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0014 0.0014
Echinococcus granulosus cpg binding protein 0.0037 0.0633 0.0633
Brugia malayi nuclear receptor RXR 0.0006 0.0014 0.0047
Onchocerca volvulus 0.01 0.1938 0.6437
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0132 0.0439
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0014 0.0014
Onchocerca volvulus 0.0012 0.0135 0.0449
Schistosoma mansoni hypothetical protein 0.0205 0.4074 0.4074
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0012 0.0135 0.0135
Onchocerca volvulus 0.0035 0.0592 0.1968
Brugia malayi Carboxylesterase family protein 0.0012 0.0135 0.0449
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0059 0.0059
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0132 0.0132
Loa Loa (eye worm) ShTK domain-containing protein 0.01 0.1938 0.6437
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0132 0.0132
Schistosoma mansoni coup transcription factor 0.0012 0.0132 0.0132
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1228 0.5
Onchocerca volvulus 0.0012 0.0135 0.0449
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0132 0.0132
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0132 0.0439
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0132 0.0439
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0132 0.0439
Loa Loa (eye worm) acetylcholinesterase 1 0.0073 0.1381 0.4586
Loa Loa (eye worm) hypothetical protein 0.0012 0.0132 0.0439
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0132 0.0439
Brugia malayi CXXC zinc finger family protein 0.0035 0.0592 0.1968
Loa Loa (eye worm) hypothetical protein 0.0012 0.0135 0.0449
Loa Loa (eye worm) hypothetical protein 0.0012 0.0135 0.0449
Echinococcus granulosus neuroligin 0.0012 0.0135 0.0135
Brugia malayi nuclear receptor NHR-88 0.0012 0.0132 0.0439
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1389 0.1389
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0132 0.0132
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0006 0.0014 0.0047
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0132 0.0132
Onchocerca volvulus 0.0153 0.3011 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0135 0.0449
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0132 0.0132
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0132 0.0439
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0132 0.0439
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0012 0.0135 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0099 0.0329
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0014 0.0047
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0132 0.0439
Loa Loa (eye worm) hypothetical protein 0.0034 0.0588 0.1952
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0132 0.0439
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0132 0.0439
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0059
Loa Loa (eye worm) carboxylesterase 0.0012 0.0135 0.0449
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0132 0.0132
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0132 0.0439
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0014 0.0014
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.01 0.1938 0.6437
Onchocerca volvulus 0.0012 0.0132 0.0439
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0209 0.0209
Mycobacterium ulcerans carboxylesterase, LipT 0.0012 0.0135 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.1381 0.1381
Onchocerca volvulus 0.01 0.1938 0.6437
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0132 0.0439
Brugia malayi ShTK domain containing protein 0.01 0.1938 0.6437
Onchocerca volvulus 0.0012 0.0135 0.0449
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0132 0.0439

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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