Detailed information for compound 1452962

Basic information

Technical information
  • TDR Targets ID: 1452962
  • Name: 2-[7-(diethylsulfamoyl)-4-oxo-1,2,3,3a-tetrah ydropyrrolo[2,1-c]quinoxalin-5-yl]-N-(2-ethyl phenyl)acetamide
  • MW: 484.611 | Formula: C25H32N4O4S
  • H donors: 1 H acceptors: 4 LogP: 3.31 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2c1cc(cc2)S(=O)(=O)N(CC)CC
  • InChi: 1S/C25H32N4O4S/c1-4-18-10-7-8-11-20(18)26-24(30)17-29-23-16-19(34(32,33)27(5-2)6-3)13-14-21(23)28-15-9-12-22(28)25(29)31/h7-8,10-11,13-14,16,22H,4-6,9,12,15,17H2,1-3H3,(H,26,30)
  • InChiKey: TYFFYJLMHNMNNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[7-(diethylsulfamoyl)-4-keto-1,2,3,3a-tetrahydropyrrolo[2,1-c]quinoxalin-5-yl]-N-(2-ethylphenyl)acetamide
  • 2-[7-(diethylsulfamoyl)-4-oxo-1,2,3,3a-tetrahydropyrrolo[2,1-c]quinoxalin-5-yl]-N-(2-ethylphenyl)ethanamide
  • G124-0205
  • NCGC00128794-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain 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) 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
Onchocerca volvulus 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
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0286 0.9775 1
Schistosoma mansoni glutaminase 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0344 0.0344
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0255 0.8615 0.8566
Brugia malayi TAR-binding protein 0.0255 0.8615 0.8615
Echinococcus granulosus tar DNA binding protein 0.0255 0.8615 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0255 0.8615 0.8566
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0255 0.8615 0.8615
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0 0.5
Trichomonas vaginalis glutaminase, putative 0.0292 1 1
Schistosoma mansoni tar DNA-binding protein 0.0255 0.8615 0.8566
Brugia malayi RNA recognition motif domain containing protein 0.0255 0.8615 0.8615
Schistosoma mansoni tar DNA-binding protein 0.0255 0.8615 0.8566
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0344 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0344 0.0344
Mycobacterium ulcerans glutaminase 0.0292 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0 0.5
Brugia malayi glutaminase DH11.1 0.0292 1 1
Echinococcus multilocularis tar DNA binding protein 0.0255 0.8615 1
Schistosoma mansoni tar DNA-binding protein 0.0255 0.8615 0.8566
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8465 0.8465
Brugia malayi RNA binding protein 0.0255 0.8615 0.8615
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0344 0.006
Brugia malayi Pre-SET motif family protein 0.0251 0.8465 0.8465
Plasmodium vivax SET domain protein, putative 0.0036 0.0344 1
Loa Loa (eye worm) RNA binding protein 0.0255 0.8615 0.8615
Loa Loa (eye worm) glutaminase 0.0292 1 1
Loa Loa (eye worm) TAR-binding protein 0.0255 0.8615 0.8615

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 5.0119 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) 11.2202 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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