Detailed information for compound 1296756

Basic information

Technical information
  • TDR Targets ID: 1296756
  • Name: 1-(cyclobutanecarbonyl)-N-[(3-methoxyphenyl)m ethyl]-2-methyl-2,3-dihydroindole-5-sulfonami de
  • MW: 414.518 | Formula: C22H26N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNS(=O)(=O)c1ccc2c(c1)CC(N2C(=O)C1CCC1)C
  • InChi: 1S/C22H26N2O4S/c1-15-11-18-13-20(9-10-21(18)24(15)22(25)17-6-4-7-17)29(26,27)23-14-16-5-3-8-19(12-16)28-2/h3,5,8-10,12-13,15,17,23H,4,6-7,11,14H2,1-2H3
  • InChiKey: UGINTMOWPRGKBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(cyclobutanecarbonyl)-N-[(3-methoxyphenyl)methyl]-2-methyl-indoline-5-sulfonamide
  • 1-(cyclobutyl-oxomethyl)-N-[(3-methoxyphenyl)methyl]-2-methyl-5-indolinesulfonamide
  • 1-(cyclobutanecarbonyl)-N-(3-methoxybenzyl)-2-methyl-indoline-5-sulfonamide
  • 1-cyclobutylcarbonyl-N-[(3-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
  • E699-1423
  • NCGC00124575-01

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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 %
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
Loa Loa (eye worm) hypothetical protein 0.0036 0.0871 0.0997
Loa Loa (eye worm) hypothetical protein 0.0012 0.0011 0.0012
Schistosoma mansoni lamin 0.0027 0.0537 0.0764
Mycobacterium leprae Probable lipase LipE 0.0036 0.0866 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0871 0.0997
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Echinococcus multilocularis muscleblind protein 0.0149 0.4998 0.7113
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.7937 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0871 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0866 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0871 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0866 0.0992
Onchocerca volvulus 0.0027 0.0537 0.0537
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2348 0.2689
Brugia malayi MH2 domain containing protein 0.0144 0.4819 0.5519
Brugia malayi Muscleblind-like protein 0.0149 0.4998 0.5724
Onchocerca volvulus 0.0027 0.0537 0.0537
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0866 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0822 0.117
Mycobacterium ulcerans lipase LipD 0.0036 0.0866 0.5
Loa Loa (eye worm) beta-lactamase 0.0036 0.0866 0.0992
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2348 0.2689
Onchocerca volvulus 0.0036 0.0871 0.0871
Echinococcus multilocularis muscleblind protein 1 0.0149 0.4998 0.7113
Loa Loa (eye worm) hypothetical protein 0.0036 0.0866 0.0992
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1141 0.1624
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2348 0.3341
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Echinococcus multilocularis geminin 0.0205 0.7027 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2348 0.3341
Brugia malayi beta-lactamase family protein 0.0036 0.0866 0.0992
Brugia malayi RNA binding protein 0.0076 0.2348 0.2689
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2348 0.3341
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0871 0.1239
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0537 0.0615
Echinococcus granulosus lamin 0.0027 0.0537 0.0764
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0866 0.0992
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0871 0.1239
Schistosoma mansoni intermediate filament proteins 0.0027 0.0537 0.0764
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4819 0.5519
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0081 0.0093
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8732 1
Onchocerca volvulus 0.0036 0.0866 0.0866
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4819 0.5519
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0866 0.0992
Mycobacterium ulcerans beta-lactamase 0.0036 0.0866 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.7027 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0866 0.1233
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0871 0.1239
Echinococcus granulosus lamin dm0 0.0027 0.0537 0.0764
Echinococcus multilocularis lamin 0.0027 0.0537 0.0764
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2348 0.2689
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0866 0.1233
Echinococcus granulosus tar DNA binding protein 0.0076 0.2348 0.3341
Loa Loa (eye worm) hypothetical protein 0.0149 0.4998 0.5724
Brugia malayi TAR-binding protein 0.0076 0.2348 0.2689
Leishmania major hypothetical protein, conserved 0.0036 0.0866 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.7027 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2348 0.3341
Loa Loa (eye worm) hypothetical protein 0.0012 0.0011 0.0012
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0029 0.0041
Echinococcus multilocularis lamin dm0 0.0027 0.0537 0.0764
Brugia malayi Pre-SET motif family protein 0.0251 0.8732 1
Entamoeba histolytica hypothetical protein 0.0043 0.1141 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0866 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2348 0.3341
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0866 0.5
Brugia malayi beta-lactamase 0.0036 0.0866 0.0992
Onchocerca volvulus 0.0036 0.0866 0.0866
Loa Loa (eye worm) hypothetical protein 0.0036 0.0866 0.0992
Schistosoma mansoni hypothetical protein 0.0043 0.1141 0.1624
Schistosoma mansoni lamin 0.0027 0.0537 0.0764
Echinococcus multilocularis musashi 0.0027 0.0537 0.0764
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1239
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0029 0.0041
Loa Loa (eye worm) hypothetical protein 0.0036 0.0866 0.0992
Brugia malayi hypothetical protein 0.0043 0.1141 0.1306
Loa Loa (eye worm) RNA binding protein 0.0076 0.2348 0.2689
Loa Loa (eye worm) hypothetical protein 0.0013 0.0029 0.0033
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0866 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1239
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0866 0.1233
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1239
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1141 0.1624
Loa Loa (eye worm) hypothetical protein 0.0149 0.4998 0.5724
Echinococcus granulosus intermediate filament protein 0.0027 0.0537 0.0764
Mycobacterium ulcerans hypothetical protein 0.0036 0.0866 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0537 0.0615
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1141 0.1624
Echinococcus granulosus geminin 0.0205 0.7027 1
Onchocerca volvulus 0.0036 0.0866 0.0866
Echinococcus granulosus muscleblind protein 0.0149 0.4998 0.7113
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0537 0.0615
Loa Loa (eye worm) hypothetical protein 0.0036 0.0866 0.0992
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0871 0.1239
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0866 0.5
Brugia malayi intermediate filament protein 0.0027 0.0537 0.0615
Brugia malayi beta-lactamase family protein 0.0036 0.0866 0.0992
Loa Loa (eye worm) hypothetical protein 0.0026 0.0519 0.0594
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2348 0.3341
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0866 0.1233
Loa Loa (eye worm) hypothetical protein 0.0036 0.0866 0.0992
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0081 0.0093
Loa Loa (eye worm) hypothetical protein 0.0027 0.0537 0.0615

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 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) 0.3548 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) 0.8199 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 11.5821 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 22.3872 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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