Detailed information for compound 1447821

Basic information

Technical information
  • TDR Targets ID: 1447821
  • Name: N-[(2-chlorophenyl)methyl]-1-methylsulfonyl-2 ,3-dihydroindole-5-sulfonamide
  • MW: 400.9 | Formula: C16H17ClN2O4S2
  • H donors: 1 H acceptors: 4 LogP: 2.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
  • InChi: 1S/C16H17ClN2O4S2/c1-24(20,21)19-9-8-12-10-14(6-7-16(12)19)25(22,23)18-11-13-4-2-3-5-15(13)17/h2-7,10,18H,8-9,11H2,1H3
  • InChiKey: WLLRQZLKHBVHJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(2-chlorophenyl)methyl]-1-methylsulfonyl-indoline-5-sulfonamide
  • N-[(2-chlorophenyl)methyl]-1-methylsulfonyl-5-indolinesulfonamide
  • N-(2-chlorobenzyl)-1-mesyl-indoline-5-sulfonamide
  • G851-0496
  • NCGC00135314-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0046 0.0105 0.0378
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.1055 0.0999
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0142 0.0081
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0111 0.0919 0.3304
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0084 0.0579 0.5
Schistosoma mansoni hypothetical protein 0.0122 0.1055 0.0999
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0038 0 0.5
Mycobacterium ulcerans acetolactate synthase 0.0148 0.139 0.4994
Schistosoma mansoni thyroid hormone receptor 0.0131 0.1178 0.1123
Loa Loa (eye worm) ILVBL protein 0.0157 0.1498 1
Brugia malayi MH2 domain containing protein 0.0144 0.1338 0.469
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0148 0.139 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0038 0 0.5
Onchocerca volvulus 0.006 0.0277 0.5
Mycobacterium ulcerans hypothetical protein 0.0084 0.0579 0.208
Mycobacterium ulcerans hypothetical protein 0.0259 0.2783 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0149 0.1393 0.9268
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1338 0.8885
Schistosoma mansoni thyroid hormone receptor 0.0131 0.1178 0.1123
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0142 0.0081
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.044 0.2632
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0084 0.0579 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0259 0.2783 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0285 0.1552
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0259 0.2783 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0148 0.139 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0038 0 0.5
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0038 0 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.4655 0.4621
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0148 0.139 0.4994
Schistosoma mansoni acetolactate synthase 0.0221 0.2309 0.2262
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.1055 0.0999
Brugia malayi jmjC domain containing protein 0.0115 0.0975 0.3357
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0259 0.2783 1
Treponema pallidum pyruvate oxidoreductase 0.0038 0 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0277 0.0216
Echinococcus multilocularis thyroid hormone receptor alpha 0.0131 0.1178 0.1123
Echinococcus multilocularis tumor protein p63 0.0408 0.4655 0.4621
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0259 0.2783 1
Plasmodium falciparum acyl-CoA synthetase 0.0148 0.139 0.5
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0678 0.062
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0038 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0975 0.0919
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0259 0.2783 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0038 0 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0038 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1338 0.8885
Loa Loa (eye worm) hypothetical protein 0.006 0.0277 0.1497
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0084 0.0579 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0084 0.0579 0.5
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0038 0 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0975 0.0919
Schistosoma mansoni acetolactate synthase 0.0221 0.2309 0.2262
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0259 0.2783 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0259 0.2783 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0148 0.139 0.4994

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, 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 Inhibitors of DNA Polymerase Beta. (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.