Detailed information for compound 1366306

Basic information

Technical information
  • TDR Targets ID: 1366306
  • Name: 2-methyl-5-[(4-methylphenyl)sulfonylamino]-N- phenylbenzo[g][1]benzoxole-3-carboxamide
  • MW: 470.54 | Formula: C27H22N2O4S
  • H donors: 2 H acceptors: 3 LogP: 5.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)Nc3ccccc3)c(oc2c2c1cccc2)C
  • InChi: 1S/C27H22N2O4S/c1-17-12-14-20(15-13-17)34(31,32)29-24-16-23-25(27(30)28-19-8-4-3-5-9-19)18(2)33-26(23)22-11-7-6-10-21(22)24/h3-16,29H,1-2H3,(H,28,30)
  • InChiKey: IETKQVDKLVANEI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-methyl-5-[(4-methylphenyl)sulfonylamino]-N-phenyl-benzo[g]benzofuran-3-carboxamide
  • 2-methyl-5-[(4-methylphenyl)sulfonylamino]-N-phenyl-3-benzo[g]benzofurancarboxamide
  • 2-methyl-5-[(4-methylphenyl)sulfonylamino]-N-phenyl-benzo[g][1]benzoxole-3-carboxamide
  • ZINC03219041
  • MLS000394360
  • SMR000248371

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Caenorhabditis elegans Protein GLD-1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) tumor suppressor Get druggable targets OG5_170288 All targets in OG5_170288
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi tumor suppressor. Get druggable targets OG5_170288 All targets in OG5_170288
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0758 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0393 0.0369
Schistosoma mansoni cpg binding protein 0.0037 0.0391 0.0367
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.2029 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Brugia malayi Pre-SET motif family protein 0.0252 0.299 0.638
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0368 0.0301
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.4206 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 0.0104
Schistosoma mansoni hypothetical protein 0.0033 0.0345 0.0321
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0095 0.0026
Echinococcus granulosus hypothetical protein 0.0033 0.0345 0.0278
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0069 0.0044
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.2029 0.5
Loa Loa (eye worm) tumor suppressor 0.0388 0.4633 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.0393 0.0326
Plasmodium vivax SET domain protein, putative 0.0037 0.0393 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0393 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5907 0.5878
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 0.0104
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Brugia malayi tumor suppressor. 0.0388 0.4633 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.299 0.6379
Echinococcus multilocularis protein quaking 0.0033 0.0345 0.0278
Brugia malayi CXXC zinc finger family protein 0.0035 0.0367 0.0605
Schistosoma mansoni hypothetical protein 0.0033 0.0345 0.0321
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.0393 0.0369
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.4206 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0044 0.0104
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 0.0104
Loa Loa (eye worm) hypothetical protein 0.0033 0.0346 0.0553
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.0393 0.0326
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Trichomonas vaginalis set domain proteins, putative 0.0287 0.3408 0.8103
Echinococcus granulosus cpg binding protein 0.0037 0.0391 0.0324
Schistosoma mansoni cpg binding protein 0.0037 0.0391 0.0367
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 0.0104
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 0.0104
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0095 0.0026
Schistosoma mansoni cpg binding protein 0.0035 0.0367 0.0343
Echinococcus multilocularis cpg binding protein 0.0037 0.0391 0.0324
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.4206 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Brugia malayi hypothetical protein 0.0033 0.0346 0.0556
Brugia malayi Temporarily assigned gene name protein 44 0.0033 0.0346 0.0556
Loa Loa (eye worm) hypothetical protein 0.0037 0.0393 0.0658
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0367 0.0601
Onchocerca volvulus 0.0037 0.0393 0.0084
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5907 0.5878
Onchocerca volvulus 0.0287 0.3408 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4206 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 0.0104
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0044 0.0104
Echinococcus granulosus protein quaking 0.0033 0.0345 0.0278
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Brugia malayi Pre-SET motif family protein 0.0037 0.0393 0.0661
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.2029 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.0852 0.0829
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0044 0.0104
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0393 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 0.0104
Schistosoma mansoni hypothetical protein 0.0494 0.5907 0.5896
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.4206 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.0393 0.0326

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.72527 uM PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459] ChEMBL. No reference
IC50 (binding) > 75.403 um PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))] ChEMBL. No reference
Potency (functional) 1.6511 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 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 (functional) 14.7157 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) 15.8489 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) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 19.9526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 42.5615 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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) 44.6684 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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
Potency (functional) 794.3282 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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