Detailed information for compound 1559402

Basic information

Technical information
  • TDR Targets ID: 1559402
  • Name: N-[(2S)-1-[(2-ethoxyphenyl)amino]-3-methyl-1- oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzam ide
  • MW: 489.584 | Formula: C24H31N3O6S
  • H donors: 2 H acceptors: 4 LogP: 2.58 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1NC(=O)[C@H](C(C)C)NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C24H31N3O6S/c1-4-33-21-11-6-5-10-20(21)25-24(29)22(17(2)3)26-23(28)18-8-7-9-19(16-18)34(30,31)27-12-14-32-15-13-27/h5-11,16-17,22H,4,12-15H2,1-3H3,(H,25,29)(H,26,28)/t22-/m0/s1
  • InChiKey: NMMTYLRHQUSADE-QFIPXVFZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1S)-1-[(2-ethoxyphenyl)carbamoyl]-2-methyl-propyl]-3-morpholinosulfonyl-benzamide
  • N-[(1S)-1-[[(2-ethoxyphenyl)amino]-oxomethyl]-2-methylpropyl]-3-morpholinosulfonylbenzamide
  • N-[(2S)-1-[(2-ethoxyphenyl)amino]-3-methyl-1-oxo-butan-2-yl]-3-morpholin-4-ylsulfonyl-benzamide
  • MLS000776407
  • SMR000371373
  • T5257212

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus 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
Loa Loa (eye worm) pre-SET domain-containing protein 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0483 0.4735 1
Echinococcus granulosus insulin growth factor binding 0.0556 0.5509 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2282 0.482
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0483 0.4735 1
Loa Loa (eye worm) hypothetical protein 0.0483 0.4735 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0054 0.0114
Brugia malayi secreted modular calcium-binding protein 1 0.0483 0.4735 1
Onchocerca volvulus 0.0483 0.4735 1
Onchocerca volvulus 0.0483 0.4735 1
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0483 0.4735 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2651 0.5
Onchocerca volvulus 0.0483 0.4735 1
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0483 0.4735 1
Loa Loa (eye worm) hypothetical protein 0.0483 0.4735 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0256 0.0541
Loa Loa (eye worm) hypothetical protein 0.0483 0.4735 1
Onchocerca volvulus 0.0483 0.4735 1
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0483 0.4735 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0256 0.0541
Loa Loa (eye worm) hypothetical protein 0.0041 0.0054 0.0114
Onchocerca volvulus 0.0286 0.2651 0.5598
Schistosoma mansoni insulin-like growth factor binding protein-related 0.0556 0.5509 1
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0483 0.4735 1
Echinococcus multilocularis insulin growth factor binding 0.0556 0.5509 0.5509
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0256 0.0541
Brugia malayi Pre-SET motif family protein 0.0251 0.2282 0.482
Schistosoma mansoni hypothetical protein 0.0041 0.0054 0.0098
Loa Loa (eye worm) hypothetical protein 0.006 0.0256 0.0541

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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) 12.5893 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: 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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